(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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid

C64H89N9O16S — CID 162112403

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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid (PubChem CID 162112403) has the molecular formula C64H89N9O16S and a molecular weight of 1272.53 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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid
• PubChem CID: 162112403
• Molecular Formula: C64H89N9O16S
• Molecular Weight: 1272.53 g/mol
• Exact Mass: 1271.61
• 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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid
• SMILES: C#CC(=O)N1CCC(=O)NC(C)C(=O)CC(C)C(=O)Nc2cc(C[C@@H](CC(C)C(=O)O)NC(=O)c3csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n3)ccc2OC(=O)C(C)CC(=O)C(C)NC(=O)CCN1C(=O)C#C
• InChI: InChI=1S/C64H89N9O16S/c1-18-36(6)45(32-53(77)64(13,14)70(15)16)61(84)71(17)48(35(4)5)33-52(88-42(12)74)60-69-47(34-90-60)59(83)67-44(27-38(8)62(85)86)30-43-21-22-51-46(31-43)68-58(82)37(7)28-49(75)40(10)65-54(78)23-25-72(56(80)19-2)73(57(81)20-3)26-24-55(79)66-41(11)50(76)29-39(9)63(87)89-51/h2-3,21-22,31,34-41,44-45,48,52H,18,23-30,32-33H2,1,4-17H3,(H,65,78)(H,66,79)(H,67,83)(H,68,82)(H,85,86)/t36-,37?,38?,39?,40?,41?,44+,45-,48+,52+/m0/s1
• InChIKey: SLBRNVCDXWJROG-BGWVSRLESA-N
• XLogP: 4.71
• TPSA: 334.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid (CID 162112403) 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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid is C#CC(=O)N1CCC(=O)NC(C)C(=O)CC(C)C(=O)Nc2cc(C[C@@H](CC(C)C(=O)O)NC(=O)c3csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n3)ccc2OC(=O)C(C)CC(=O)C(C)NC(=O)CCN1C(=O)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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid?

The InChIKey is SLBRNVCDXWJROG-BGWVSRLESA-N. The full InChI is InChI=1S/C64H89N9O16S/c1-18-36(6)45(32-53(77)64(13,14)70(15)16)61(84)71(17)48(35(4)5)33-52(88-42(12)74)60-69-47(34-90-60)59(83)67-44(27-38(8)62(85)86)30-43-21-22-51-46(31-43)68-58(82)37(7)28-49(75)40(10)65-54(78)23-25-72(56(80)19-2)73(57(81)20-3)26-24-55(79)66-41(11)50(76)29-39(9)63(87)89-51/h2-3,21-22,31,34-41,44-45,48,52H,18,23-30,32-33H2,1,4-17H3,(H,65,78)(H,66,79)(H,67,83)(H,68,82)(H,85,86)/t36-,37?,38?,39?,40?,41?,44+,45-,48+,52+/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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid has a molecular weight of 1272.53 g/mol, XLogP of 4.71, 20 rotatable bonds, 5 hydrogen bond donors, and 18 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-[4,7,18,21-tetramethyl-3,6,9,16,19,22-hexaoxo-12,13-di(prop-2-ynoyl)-2-oxa-8,12,13,17,23-pentazabicyclo[22.4.0]octacosa-1(24),25,27-trien-26-yl]pentanoic acid is sourced from PubChem (CID 162112403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).