3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid

C95H125N19O27S3 — CID 155371267

About 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid

3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid (PubChem CID 155371267) has the molecular formula C95H125N19O27S3 and a molecular weight of 2061.35 g/mol. Its IUPAC name is 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid
• PubChem CID: 155371267
• Molecular Formula: C95H125N19O27S3
• Molecular Weight: 2061.35 g/mol
• Exact Mass: 2059.82
• IUPAC Name: 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid
• SMILES: C[C@H](NC(C)(C)C(=O)CN(C)C(C)(C)C(=O)CCN)C(=O)N[C@H]1CSc2cc3cc(c2)SC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CS3
• InChI: InChI=1S/C95H125N19O27S3/c1-47-79(128)103-64(40-72(97)118)87(136)101-59(28-30-73(119)120)82(131)106-63(36-53-22-17-21-52-20-15-16-23-58(52)53)84(133)99-48(2)80(129)110-69-46-144-57-38-55(37-56(39-57)143-45-68(90(139)100-47)111-81(130)49(3)113-94(7,8)71(117)43-114(11)95(9,10)70(116)32-33-96)142-44-67(78(98)127)109-92(141)77(93(4,5)6)112-89(138)66(42-76(125)126)108-86(135)62(35-51-24-26-54(115)27-25-51)104-85(134)61(34-50-18-13-12-14-19-50)105-88(137)65(41-75(123)124)107-83(132)60(102-91(69)140)29-31-74(121)122/h12-27,37-39,47-49,59-69,77,113,115H,28-36,40-46,96H2,1-11H3,(H2,97,118)(H2,98,127)(H,99,133)(H,100,139)(H,101,136)(H,102,140)(H,103,128)(H,104,134)(H,105,137)(H,106,131)(H,107,132)(H,108,135)(H,109,141)(H,110,129)(H,111,130)(H,112,138)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t47-,48-,49+,59+,60+,61+,62+,63+,64+,65+,66?,67+,68+,69-,77-/m1/s1
• InChIKey: WCIPLRUSRHUMAL-LFRCTJJZSA-N
• XLogP: -2.56
• TPSA: 738.44 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.35
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

The IUPAC name of 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid (CID 155371267) is 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid.

What is the SMILES notation for 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

The canonical SMILES for 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid is C[C@H](NC(C)(C)C(=O)CN(C)C(C)(C)C(=O)CCN)C(=O)N[C@H]1CSc2cc3cc(c2)SC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CS3.

What is the InChIKey of 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

The InChIKey is WCIPLRUSRHUMAL-LFRCTJJZSA-N. The full InChI is InChI=1S/C95H125N19O27S3/c1-47-79(128)103-64(40-72(97)118)87(136)101-59(28-30-73(119)120)82(131)106-63(36-53-22-17-21-52-20-15-16-23-58(52)53)84(133)99-48(2)80(129)110-69-46-144-57-38-55(37-56(39-57)143-45-68(90(139)100-47)111-81(130)49(3)113-94(7,8)71(117)43-114(11)95(9,10)70(116)32-33-96)142-44-67(78(98)127)109-92(141)77(93(4,5)6)112-89(138)66(42-76(125)126)108-86(135)62(35-51-24-26-54(115)27-25-51)104-85(134)61(34-50-18-13-12-14-19-50)105-88(137)65(41-75(123)124)107-83(132)60(102-91(69)140)29-31-74(121)122/h12-27,37-39,47-49,59-69,77,113,115H,28-36,40-46,96H2,1-11H3,(H2,97,118)(H2,98,127)(H,99,133)(H,100,139)(H,101,136)(H,102,140)(H,103,128)(H,104,134)(H,105,137)(H,106,131)(H,107,132)(H,108,135)(H,109,141)(H,110,129)(H,111,130)(H,112,138)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t47-,48-,49+,59+,60+,61+,62+,63+,64+,65+,66?,67+,68+,69-,77-/m1/s1.

What are the key properties of 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid has a molecular weight of 2061.35 g/mol, XLogP of -2.56, 30 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,9S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42R,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid is sourced from PubChem (CID 155371267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).