ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate

C45H52ClN7O10S — CID 126732094

About ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate

ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate (PubChem CID 126732094) has the molecular formula C45H52ClN7O10S and a molecular weight of 918.47 g/mol. Its IUPAC name is ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate.

Molecular Properties

• Compound Name: ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate
• PubChem CID: 126732094
• Molecular Formula: C45H52ClN7O10S
• Molecular Weight: 918.47 g/mol
• Exact Mass: 917.32
• IUPAC Name: ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate
• SMILES: CCOS(=O)(=O)/C=C/[C@H](N)NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C45H52ClN7O10S/c1-4-63-64(61,62)22-20-39(48)52-43(58)36-24-27-8-18-37(54)33(23-27)34-25-31(15-19-38(34)55)40(44(59)49-26(2)41(56)51-36)53(3)45(60)35(7-5-6-21-47)50-42(57)30-11-9-28(10-12-30)29-13-16-32(46)17-14-29/h8-20,22-23,25-26,35-36,39-40,54-55H,4-7,21,24,47-48H2,1-3H3,(H,49,59)(H,50,57)(H,51,56)(H,52,58)/b22-20+/t26-,35-,36-,39+,40-/m0/s1
• InChIKey: GSFQLDWCSQNVPN-VPTMGZLMSA-N
• XLogP: 3.34
• TPSA: 272.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate?

The IUPAC name of ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate (CID 126732094) is ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate.

What is the SMILES notation for ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate?

The canonical SMILES for ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate is CCOS(=O)(=O)/C=C/[C@H](N)NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate?

The InChIKey is GSFQLDWCSQNVPN-VPTMGZLMSA-N. The full InChI is InChI=1S/C45H52ClN7O10S/c1-4-63-64(61,62)22-20-39(48)52-43(58)36-24-27-8-18-37(54)33(23-27)34-25-31(15-19-38(34)55)40(44(59)49-26(2)41(56)51-36)53(3)45(60)35(7-5-6-21-47)50-42(57)30-11-9-28(10-12-30)29-13-16-32(46)17-14-29/h8-20,22-23,25-26,35-36,39-40,54-55H,4-7,21,24,47-48H2,1-3H3,(H,49,59)(H,50,57)(H,51,56)(H,52,58)/b22-20+/t26-,35-,36-,39+,40-/m0/s1.

What are the key properties of ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate?

ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate has a molecular weight of 918.47 g/mol, XLogP of 3.34, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,3R)-3-amino-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]prop-1-ene-1-sulfonate is sourced from PubChem (CID 126732094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).