(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C53H62ClN9O10 — CID 149303592

About (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 149303592) has the molecular formula C53H62ClN9O10 and a molecular weight of 1020.58 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 149303592
• Molecular Formula: C53H62ClN9O10
• Molecular Weight: 1020.58 g/mol
• Exact Mass: 1019.43
• IUPAC Name: (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)N[C@@H](C)C(=O)c2c([N+](=O)[O-])cnn2C)NC1=O
• InChI: InChI=1S/C53H62ClN9O10/c1-31-25-45(65)48(61(3)53(69)38(7-5-6-20-55)29-44(64)36-11-9-34(10-12-36)35-13-16-39(54)17-14-35)37-15-19-47(73-24-22-57)41(28-37)40-26-33(8-18-46(40)72-23-21-56)27-42(60-51(31)67)52(68)59-32(2)50(66)49-43(63(70)71)30-58-62(49)4/h8-19,26,28,30-32,38,42,48H,5-7,20-25,27,29,55-57H2,1-4H3,(H,59,68)(H,60,67)/t31-,32+,38-,42+,48+/m1/s1
• InChIKey: JWRUKZPZWJSROG-YGBUJXKISA-N
• XLogP: 5.53
• TPSA: 287.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 149303592) is (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)N[C@@H](C)C(=O)c2c([N+](=O)[O-])cnn2C)NC1=O.

What is the InChIKey of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is JWRUKZPZWJSROG-YGBUJXKISA-N. The full InChI is InChI=1S/C53H62ClN9O10/c1-31-25-45(65)48(61(3)53(69)38(7-5-6-20-55)29-44(64)36-11-9-34(10-12-36)35-13-16-39(54)17-14-35)37-15-19-47(73-24-22-57)41(28-37)40-26-33(8-18-46(40)72-23-21-56)27-42(60-51(31)67)52(68)59-32(2)50(66)49-43(63(70)71)30-58-62(49)4/h8-19,26,28,30-32,38,42,48H,5-7,20-25,27,29,55-57H2,1-4H3,(H,59,68)(H,60,67)/t31-,32+,38-,42+,48+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 1020.58 g/mol, XLogP of 5.53, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-N-[(2S)-1-(1-methyl-4-nitropyrazol-5-yl)-1-oxopropan-2-yl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 149303592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).