(3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide

C48H71BN6O8 — CID 90165252

About (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide

(3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide (PubChem CID 90165252) has the molecular formula C48H71BN6O8 and a molecular weight of 870.94 g/mol. Its IUPAC name is (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide
• PubChem CID: 90165252
• Molecular Formula: C48H71BN6O8
• Molecular Weight: 870.94 g/mol
• Exact Mass: 870.54
• IUPAC Name: (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3COCCCCC[C@@H](C(=O)N[C@@H](C)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)NC(=O)[C@H](C)NC3=O)cc2)cc1
• InChI: InChI=1S/C48H71BN6O8/c1-7-8-14-32-17-19-33(20-18-32)34-21-23-35(24-22-34)43(57)54-38(16-11-12-25-50)45(59)55-39-29-61-26-13-9-10-15-37(53-42(56)30(2)51-46(39)60)44(58)52-31(3)49-62-41-28-36-27-40(47(36,4)5)48(41,6)63-49/h17-24,30-31,36-41H,7-16,25-29,50H2,1-6H3,(H,51,60)(H,52,58)(H,53,56)(H,54,57)(H,55,59)/t30-,31-,36-,37-,38-,39-,40-,41+,48-/m0/s1
• InChIKey: SVBPGVYTUWDKCN-KREGTMFVSA-N
• XLogP: 4.76
• TPSA: 199.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.94
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide?

The IUPAC name of (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide (CID 90165252) is (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide.

What is the SMILES notation for (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide?

The canonical SMILES for (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3COCCCCC[C@@H](C(=O)N[C@@H](C)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)NC(=O)[C@H](C)NC3=O)cc2)cc1.

What is the InChIKey of (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide?

The InChIKey is SVBPGVYTUWDKCN-KREGTMFVSA-N. The full InChI is InChI=1S/C48H71BN6O8/c1-7-8-14-32-17-19-33(20-18-32)34-21-23-35(24-22-34)43(57)54-38(16-11-12-25-50)45(59)55-39-29-61-26-13-9-10-15-37(53-42(56)30(2)51-46(39)60)44(58)52-31(3)49-62-41-28-36-27-40(47(36,4)5)48(41,6)63-49/h17-24,30-31,36-41H,7-16,25-29,50H2,1-6H3,(H,51,60)(H,52,58)(H,53,56)(H,54,57)(H,55,59)/t30-,31-,36-,37-,38-,39-,40-,41+,48-/m0/s1.

What are the key properties of (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide?

(3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide has a molecular weight of 870.94 g/mol, XLogP of 4.76, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S)-3-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-oxa-5,8-diazacyclotetradecane-9-carboxamide is sourced from PubChem (CID 90165252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).