[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C61H75ClN9O13PS — CID 166754427

About [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 166754427) has the molecular formula C61H75ClN9O13PS and a molecular weight of 1240.81 g/mol. Its IUPAC name is [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 166754427
• Molecular Formula: C61H75ClN9O13PS
• Molecular Weight: 1240.81 g/mol
• Exact Mass: 1239.46
• IUPAC Name: [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCc3cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]4CC[C@@H]5CCCC[C@H](NC(=O)c6cc7cc(C(=O)P(=O)(O)O)ccc7[nH]6)C(=O)N54)c3Cl)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C61H75ClN9O13PS/c1-34-52(86-33-64-34)36-16-19-39(20-17-36)61(26-27-61)69-56(77)47-30-42(72)31-70(47)58(79)53(60(2,3)4)68-50(74)15-8-5-10-35-11-9-14-48(51(35)62)84-32-40(21-25-49(63)73)65-55(76)46-24-22-41-12-6-7-13-44(57(78)71(41)46)67-54(75)45-29-38-28-37(18-23-43(38)66-45)59(80)85(81,82)83/h9,11,14,16-20,23,28-29,33,40-42,44,46-47,53,66,72H,5-8,10,12-13,15,21-22,24-27,30-32H2,1-4H3,(H2,63,73)(H,65,76)(H,67,75)(H,68,74)(H,69,77)(H2,81,82,83)/t40-,41-,42+,44-,46-,47-,53+/m0/s1
• InChIKey: QDIBAERQPPFSKE-MDBCTQTJSA-N
• XLogP: 6.44
• TPSA: 332.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1240.81
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 166754427) is [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is Cc1ncsc1-c1ccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCc3cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]4CC[C@@H]5CCCC[C@H](NC(=O)c6cc7cc(C(=O)P(=O)(O)O)ccc7[nH]6)C(=O)N54)c3Cl)C(C)(C)C)CC2)cc1.

What is the InChIKey of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is QDIBAERQPPFSKE-MDBCTQTJSA-N. The full InChI is InChI=1S/C61H75ClN9O13PS/c1-34-52(86-33-64-34)36-16-19-39(20-17-36)61(26-27-61)69-56(77)47-30-42(72)31-70(47)58(79)53(60(2,3)4)68-50(74)15-8-5-10-35-11-9-14-48(51(35)62)84-32-40(21-25-49(63)73)65-55(76)46-24-22-41-12-6-7-13-44(57(78)71(41)46)67-54(75)45-29-38-28-37(18-23-43(38)66-45)59(80)85(81,82)83/h9,11,14,16-20,23,28-29,33,40-42,44,46-47,53,66,72H,5-8,10,12-13,15,21-22,24-27,30-32H2,1-4H3,(H2,63,73)(H,65,76)(H,67,75)(H,68,74)(H,69,77)(H2,81,82,83)/t40-,41-,42+,44-,46-,47-,53+/m0/s1.

What are the key properties of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1240.81 g/mol, XLogP of 6.44, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 166754427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).