(2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide

About (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide

(2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide (PubChem CID 160627133) has the molecular formula C52H60ClN5O9 and a molecular weight of 934.53 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide
PubChem CID	160627133
Molecular Formula	C52H60ClN5O9
Molecular Weight	934.53 g/mol
Exact Mass	933.41
IUPAC Name	(2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide
SMILES	C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)C[C@@H](C)C(=O)N2CCCC[C@H]2C(N)=O)NC1=O
InChI	InChI=1S/C52H60ClN5O9/c1-30-24-47(63)48(57(3)52(67)37(8-4-6-22-54)29-45(61)35-13-11-33(12-14-35)34-15-18-38(53)19-16-34)36-17-21-44(60)40(28-36)39-26-32(10-20-43(39)59)27-41(56-50(30)65)46(62)25-31(2)51(66)58-23-7-5-9-42(58)49(55)64/h10-21,26,28,30-31,37,41-42,48,59-60H,4-9,22-25,27,29,54H2,1-3H3,(H2,55,64)(H,56,65)/t30-,31-,37-,41+,42+,48+/m1/s1
InChIKey	RHLKRMCVYZPBGY-PCLLZENKSA-N
XLogP	6.70
TPSA	230.50 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.53
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide (CID 160627133) is (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)C[C@@H](C)C(=O)N2CCCC[C@H]2C(N)=O)NC1=O.

What is the InChIKey of (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide?

The InChIKey is RHLKRMCVYZPBGY-PCLLZENKSA-N. The full InChI is InChI=1S/C52H60ClN5O9/c1-30-24-47(63)48(57(3)52(67)37(8-4-6-22-54)29-45(61)35-13-11-33(12-14-35)34-15-18-38(53)19-16-34)36-17-21-44(60)40(28-36)39-26-32(10-20-43(39)59)27-41(56-50(30)65)46(62)25-31(2)51(66)58-23-7-5-9-42(58)49(55)64/h10-21,26,28,30-31,37,41-42,48,59-60H,4-9,22-25,27,29,54H2,1-3H3,(H2,55,64)(H,56,65)/t30-,31-,37-,41+,42+,48+/m1/s1.

What are the key properties of (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide?

Where does this data come from?

All data for (2S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 160627133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).