(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid

C65H103N13O17S — CID 160658954

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid (PubChem CID 160658954) has the molecular formula C65H103N13O17S and a molecular weight of 1370.68 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid
• PubChem CID: 160658954
• Molecular Formula: C65H103N13O17S
• Molecular Weight: 1370.68 g/mol
• Exact Mass: 1369.73
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=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@H](C)NC(=O)[C@H](C)NC(=O)CCOCCNC(=O)CCNCC(=O)NCCOCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N3)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C65H103N13O17S/c1-16-37(4)46(32-52(80)65(11,12)77(13)14)63(90)78(15)50(36(2)3)33-51(95-43(10)79)62-76-49(35-96-62)61(89)73-45(29-38(5)64(91)92)30-44-17-18-47-48(31-44)75-60(88)42(9)72-58(86)40(7)70-54(82)20-25-93-27-23-67-53(81)19-22-66-34-56(84)68-24-28-94-26-21-55(83)69-39(6)57(85)71-41(8)59(87)74-47/h17-18,31,35-42,45-46,50-51,66H,16,19-30,32-34H2,1-15H3,(H,67,81)(H,68,84)(H,69,83)(H,70,82)(H,71,85)(H,72,86)(H,73,89)(H,74,87)(H,75,88)(H,91,92)/t37-,38?,39-,40-,41-,42-,45+,46-,50+,51+/m0/s1
• InChIKey: JBKVCXMAEGKHNK-RQXOVSCXSA-N
• XLogP: 1.97
• TPSA: 409.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.68
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid (CID 160658954) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid is CC[C@H](C)[C@H](CC(=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@H](C)NC(=O)[C@H](C)NC(=O)CCOCCNC(=O)CCNCC(=O)NCCOCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N3)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid?

The InChIKey is JBKVCXMAEGKHNK-RQXOVSCXSA-N. The full InChI is InChI=1S/C65H103N13O17S/c1-16-37(4)46(32-52(80)65(11,12)77(13)14)63(90)78(15)50(36(2)3)33-51(95-43(10)79)62-76-49(35-96-62)61(89)73-45(29-38(5)64(91)92)30-44-17-18-47-48(31-44)75-60(88)42(9)72-58(86)40(7)70-54(82)20-25-93-27-23-67-53(81)19-22-66-34-56(84)68-24-28-94-26-21-55(83)69-39(6)57(85)71-41(8)59(87)74-47/h17-18,31,35-42,45-46,50-51,66H,16,19-30,32-34H2,1-15H3,(H,67,81)(H,68,84)(H,69,83)(H,70,82)(H,71,85)(H,72,86)(H,73,89)(H,74,87)(H,75,88)(H,91,92)/t37-,38?,39-,40-,41-,42-,45+,46-,50+,51+/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid has a molecular weight of 1370.68 g/mol, XLogP of 1.97, 20 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(4S,7S,30S,33S)-4,7,30,33-tetramethyl-3,6,9,16,21,28,31,34-octaoxo-12,25-dioxa-2,5,8,15,18,22,29,32,35-nonazabicyclo[34.4.0]tetraconta-1(36),37,39-trien-38-yl]pentanoic acid is sourced from PubChem (CID 160658954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).