(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C45H57BrClN5O14 — CID 167141250

About (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 167141250) has the molecular formula C45H57BrClN5O14 and a molecular weight of 1007.33 g/mol. Its IUPAC name is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 167141250
• Molecular Formula: C45H57BrClN5O14
• Molecular Weight: 1007.33 g/mol
• Exact Mass: 1005.28
• IUPAC Name: (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• SMILES: CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc2)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C45H57BrClN5O14/c1-5-39(61)66-45(25(2)16-31-30-11-8-27-17-29(53)14-15-42(27,3)44(30,47)33(54)18-43(31,45)4)34(55)23-64-24-50-36(57)20-49-41(63)65-22-26-6-9-28(10-7-26)51-40(62)32(12-13-38(59)60)52-37(58)21-48-35(56)19-46/h6-7,9-10,14-15,17,25,30-33,54H,5,8,11-13,16,18-24H2,1-4H3,(H,48,56)(H,49,63)(H,50,57)(H,51,62)(H,52,58)(H,59,60)/t25-,30-,31?,32-,33-,42-,43-,44-,45-/m0/s1
• InChIKey: JSZJVMCVUGUVPX-AXUCOHIWSA-N
• XLogP: 2.95
• TPSA: 281.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.33
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 167141250) is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is CCC(=O)O[C@]1(C(=O)COCNC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc2)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.

What is the InChIKey of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is JSZJVMCVUGUVPX-AXUCOHIWSA-N. The full InChI is InChI=1S/C45H57BrClN5O14/c1-5-39(61)66-45(25(2)16-31-30-11-8-27-17-29(53)14-15-42(27,3)44(30,47)33(54)18-43(31,45)4)34(55)23-64-24-50-36(57)20-49-41(63)65-22-26-6-9-28(10-7-26)51-40(62)32(12-13-38(59)60)52-37(58)21-48-35(56)19-46/h6-7,9-10,14-15,17,25,30-33,54H,5,8,11-13,16,18-24H2,1-4H3,(H,48,56)(H,49,63)(H,50,57)(H,51,62)(H,52,58)(H,59,60)/t25-,30-,31?,32-,33-,42-,43-,44-,45-/m0/s1.

What are the key properties of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1007.33 g/mol, XLogP of 2.95, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[2-[[2-[(8S,9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 167141250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).