3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid

C154H211N27O39S3 — CID 158150846

About 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid

3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid (PubChem CID 158150846) has the molecular formula C154H211N27O39S3 and a molecular weight of 3160.73 g/mol. Its IUPAC name is 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
• PubChem CID: 158150846
• Molecular Formula: C154H211N27O39S3
• Molecular Weight: 3160.73 g/mol
• Exact Mass: 3158.45
• IUPAC Name: 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
• SMILES: CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)C[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](CC(=O)[C@@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)CC(=O)[C@H](NC(=O)Cn2cc(CCC(=O)NC(C)C(=O)NC3CSCc4cc5cc(c4)CSCC(NC(=O)C(C)NC(=O)C(Cc4cccc6ccccc46)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC3=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(=O)O)C(=O)NC(C(C)(C)C)C(=O)NC(C(N)=O)CSC5)nn2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C154H211N27O39S3/c1-21-84(8)131(120(218-19)71-124(189)181-58-32-42-116(181)133(219-20)86(10)117(183)59-85(9)132(198)97-36-26-23-27-37-97)178(17)151(215)104(81(2)3)67-119(185)130(83(6)7)179(18)153(217)220-74-92-43-47-100(48-44-92)162-139(203)99(40-31-57-158-152(157)216)66-118(184)129(82(4)5)174-123(188)73-180-72-101(176-177-180)49-54-122(187)159-87(11)136(200)172-114-79-222-76-94-60-93-61-95(62-94)77-223-80-115(173-138(202)89(13)160-142(206)109(65-98-39-30-38-96-35-28-29-41-103(96)98)168-140(204)105(52-55-125(190)191)163-145(209)110(68-121(155)186)165-137(201)88(12)161-148(114)212)149(213)164-106(53-56-126(192)193)141(205)169-111(69-127(194)195)146(210)167-107(63-90-33-24-22-25-34-90)143(207)166-108(64-91-45-50-102(182)51-46-91)144(208)170-112(70-128(196)197)147(211)175-134(154(14,15)16)150(214)171-113(135(156)199)78-221-75-93/h22-30,33-39,41,43-48,50-51,60-62,72,81-89,99,104-116,120,129-134,182,198H,21,31-32,40,42,49,52-59,63-71,73-80H2,1-20H3,(H2,155,186)(H2,156,199)(H,159,187)(H,160,206)(H,161,212)(H,162,203)(H,163,209)(H,164,213)(H,165,201)(H,166,207)(H,167,210)(H,168,204)(H,169,205)(H,170,208)(H,171,214)(H,172,200)(H,173,202)(H,174,188)(H,175,211)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H3,157,158,216)/t84-,85-,86-,87?,88?,89?,99+,104-,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,120+,129-,130-,131-,132+,133+,134?/m1/s1
• InChIKey: FVBZFTRBRAFGNO-OJDGNIABSA-N
• XLogP: 4.52
• TPSA: 996.20 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 41
• Rotatable Bonds: 62
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3160.73
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The IUPAC name of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid (CID 158150846) is 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid.

What is the SMILES notation for 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The canonical SMILES for 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid is CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)C[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](CC(=O)[C@@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)CC(=O)[C@H](NC(=O)Cn2cc(CCC(=O)NC(C)C(=O)NC3CSCc4cc5cc(c4)CSCC(NC(=O)C(C)NC(=O)C(Cc4cccc6ccccc46)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC3=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(=O)O)C(=O)NC(C(C)(C)C)C(=O)NC(C(N)=O)CSC5)nn2)C(C)C)cc1)C(C)C.

What is the InChIKey of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The InChIKey is FVBZFTRBRAFGNO-OJDGNIABSA-N. The full InChI is InChI=1S/C154H211N27O39S3/c1-21-84(8)131(120(218-19)71-124(189)181-58-32-42-116(181)133(219-20)86(10)117(183)59-85(9)132(198)97-36-26-23-27-37-97)178(17)151(215)104(81(2)3)67-119(185)130(83(6)7)179(18)153(217)220-74-92-43-47-100(48-44-92)162-139(203)99(40-31-57-158-152(157)216)66-118(184)129(82(4)5)174-123(188)73-180-72-101(176-177-180)49-54-122(187)159-87(11)136(200)172-114-79-222-76-94-60-93-61-95(62-94)77-223-80-115(173-138(202)89(13)160-142(206)109(65-98-39-30-38-96-35-28-29-41-103(96)98)168-140(204)105(52-55-125(190)191)163-145(209)110(68-121(155)186)165-137(201)88(12)161-148(114)212)149(213)164-106(53-56-126(192)193)141(205)169-111(69-127(194)195)146(210)167-107(63-90-33-24-22-25-34-90)143(207)166-108(64-91-45-50-102(182)51-46-91)144(208)170-112(70-128(196)197)147(211)175-134(154(14,15)16)150(214)171-113(135(156)199)78-221-75-93/h22-30,33-39,41,43-48,50-51,60-62,72,81-89,99,104-116,120,129-134,182,198H,21,31-32,40,42,49,52-59,63-71,73-80H2,1-20H3,(H2,155,186)(H2,156,199)(H,159,187)(H,160,206)(H,161,212)(H,162,203)(H,163,209)(H,164,213)(H,165,201)(H,166,207)(H,167,210)(H,168,204)(H,169,205)(H,170,208)(H,171,214)(H,172,200)(H,173,202)(H,174,188)(H,175,211)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H3,157,158,216)/t84-,85-,86-,87?,88?,89?,99+,104-,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,120+,129-,130-,131-,132+,133+,134?/m1/s1.

What are the key properties of 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid has a molecular weight of 3160.73 g/mol, XLogP of 4.52, 62 rotatable bonds, 27 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[2-[3-[1-[2-[[(3R,6S)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoylamino]-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid is sourced from PubChem (CID 158150846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).