(4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid

C41H59BrClN5O13 — CID 167141237

About (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 167141237) has the molecular formula C41H59BrClN5O13 and a molecular weight of 945.30 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 167141237
• Molecular Formula: C41H59BrClN5O13
• Molecular Weight: 945.30 g/mol
• Exact Mass: 943.30
• IUPAC Name: (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)[C@@H](C)CC2[C@H](CCC3=CC(=O)C=CC3)[C@@](Cl)(CC)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C41H59BrClN5O13/c1-6-36(57)61-41(23(3)15-28-27(12-11-25-9-8-10-26(49)16-25)40(43,7-2)30(50)17-39(28,41)5)31(51)21-60-22-46-33(53)19-45-37(58)24(4)47-38(59)29(13-14-35(55)56)48-34(54)20-44-32(52)18-42/h8,10,16,23-24,27-30,50H,6-7,9,11-15,17-22H2,1-5H3,(H,44,52)(H,45,58)(H,46,53)(H,47,59)(H,48,54)(H,55,56)/t23-,24-,27-,28?,29-,30-,39-,40-,41-/m0/s1
• InChIKey: RZJCHBNDEJSYPW-DMVKFLJFSA-N
• XLogP: 1.49
• TPSA: 272.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.30
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid (CID 167141237) is (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid is CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)[C@@H](C)CC2[C@H](CCC3=CC(=O)C=CC3)[C@@](Cl)(CC)[C@@H](O)C[C@@]21C.

What is the InChIKey of (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is RZJCHBNDEJSYPW-DMVKFLJFSA-N. The full InChI is InChI=1S/C41H59BrClN5O13/c1-6-36(57)61-41(23(3)15-28-27(12-11-25-9-8-10-26(49)16-25)40(43,7-2)30(50)17-39(28,41)5)31(51)21-60-22-46-33(53)19-45-37(58)24(4)47-38(59)29(13-14-35(55)56)48-34(54)20-44-32(52)18-42/h8,10,16,23-24,27-30,50H,6-7,9,11-15,17-22H2,1-5H3,(H,44,52)(H,45,58)(H,46,53)(H,47,59)(H,48,54)(H,55,56)/t23-,24-,27-,28?,29-,30-,39-,40-,41-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 945.30 g/mol, XLogP of 1.49, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[2-[[2-[(1R,2S,4S,5S,6S,7aS)-5-chloro-5-ethyl-6-hydroxy-2,7a-dimethyl-4-[2-(3-oxocyclohexa-1,4-dien-1-yl)ethyl]-1-propanoyloxy-2,3,3a,4,6,7-hexahydroinden-1-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167141237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).