[(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate

C73H105N15O22S — CID 162490606

About [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate

[(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate (PubChem CID 162490606) has the molecular formula C73H105N15O22S and a molecular weight of 1576.79 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate
• PubChem CID: 162490606
• Molecular Formula: C73H105N15O22S
• Molecular Weight: 1576.79 g/mol
• Exact Mass: 1575.73
• IUPAC Name: [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCNC(=O)C(N2C(=O)C=CC2=O)C(N2C(=O)C=CC2=O)C(=O)NCCOCCC(=O)NC(C)C(=O)NC(C)C(=O)O3)CC(C)C(=O)NCCO)cs1)C(C)C
• InChI: InChI=1S/C73H105N15O22S/c1-16-39(4)59(84-72(106)73(11,12)85(13)14)70(104)86(15)50(38(2)3)36-52(109-45(10)90)69-83-49(37-111-69)66(101)81-47(33-40(5)62(97)74-25-28-89)34-46-17-18-51-48(35-46)82-65(100)43(8)79-63(98)41(6)77-53(91)23-29-107-31-26-75-67(102)60(87-55(93)19-20-56(87)94)61(88-57(95)21-22-58(88)96)68(103)76-27-32-108-30-24-54(92)78-42(7)64(99)80-44(9)71(105)110-51/h17-22,35,37-44,47,50,52,59-61,89H,16,23-34,36H2,1-15H3,(H,74,97)(H,75,102)(H,76,103)(H,77,91)(H,78,92)(H,79,98)(H,80,99)(H,81,101)(H,82,100)(H,84,106)/t39-,40?,41?,42?,43?,44?,47+,50+,52+,59-,60?,61?/m0/s1
• InChIKey: XFJLEWILXNIAIV-UDBQCQOLSA-N
• XLogP: -1.52
• TPSA: 493.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.79
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate (CID 162490606) is [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCNC(=O)C(N2C(=O)C=CC2=O)C(N2C(=O)C=CC2=O)C(=O)NCCOCCC(=O)NC(C)C(=O)NC(C)C(=O)O3)CC(C)C(=O)NCCO)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate?

The InChIKey is XFJLEWILXNIAIV-UDBQCQOLSA-N. The full InChI is InChI=1S/C73H105N15O22S/c1-16-39(4)59(84-72(106)73(11,12)85(13)14)70(104)86(15)50(38(2)3)36-52(109-45(10)90)69-83-49(37-111-69)66(101)81-47(33-40(5)62(97)74-25-28-89)34-46-17-18-51-48(35-46)82-65(100)43(8)79-63(98)41(6)77-53(91)23-29-107-31-26-75-67(102)60(87-55(93)19-20-56(87)94)61(88-57(95)21-22-58(88)96)68(103)76-27-32-108-30-24-54(92)78-42(7)64(99)80-44(9)71(105)110-51/h17-22,35,37-44,47,50,52,59-61,89H,16,23-34,36H2,1-15H3,(H,74,97)(H,75,102)(H,76,103)(H,77,91)(H,78,92)(H,79,98)(H,80,99)(H,81,101)(H,82,100)(H,84,106)/t39-,40?,41?,42?,43?,44?,47+,50+,52+,59-,60?,61?/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate?

[(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate has a molecular weight of 1576.79 g/mol, XLogP of -1.52, 23 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2R)-1-[17,18-bis(2,5-dioxopyrrol-1-yl)-4,7,28,31-tetramethyl-3,6,9,16,19,26,29,32-octaoxo-2,12,23-trioxa-5,8,15,20,27,30,33-heptazabicyclo[32.4.0]octatriaconta-1(34),35,37-trien-36-yl]-5-(2-hydroxyethylamino)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl] acetate is sourced from PubChem (CID 162490606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).