(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide

C45H71BN8O7 — CID 144791124

About (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide (PubChem CID 144791124) has the molecular formula C45H71BN8O7 and a molecular weight of 846.92 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide
• PubChem CID: 144791124
• Molecular Formula: C45H71BN8O7
• Molecular Weight: 846.92 g/mol
• Exact Mass: 846.55
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide
• SMILES: CCCCc1ccc(-c2ccc(CN(CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C45H71BN8O7/c1-7-8-12-30-14-18-32(19-15-30)33-20-16-31(17-21-33)27-54(24-11-23-48)43(59)52-38(29(3)55)41(58)50-28(2)39(56)51-35(13-9-10-22-47)40(57)53-42(49)46-60-37-26-34-25-36(44(34,4)5)45(37,6)61-46/h14-21,28-29,34-38,42,55H,7-13,22-27,47-49H2,1-6H3,(H,50,58)(H,51,56)(H,52,59)(H,53,57)/t28-,29+,34-,35-,36-,37+,38-,42+,45-/m0/s1
• InChIKey: AKOPLXFZMJPNEF-GPNBEZQBSA-N
• XLogP: 3.09
• TPSA: 236.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.92
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide (CID 144791124) is (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide is CCCCc1ccc(-c2ccc(CN(CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide?

The InChIKey is AKOPLXFZMJPNEF-GPNBEZQBSA-N. The full InChI is InChI=1S/C45H71BN8O7/c1-7-8-12-30-14-18-32(19-15-30)33-20-16-31(17-21-33)27-54(24-11-23-48)43(59)52-38(29(3)55)41(58)50-28(2)39(56)51-35(13-9-10-22-47)40(57)53-42(49)46-60-37-26-34-25-36(44(34,4)5)45(37,6)61-46/h14-21,28-29,34-38,42,55H,7-13,22-27,47-49H2,1-6H3,(H,50,58)(H,51,56)(H,52,59)(H,53,57)/t28-,29+,34-,35-,36-,37+,38-,42+,45-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide has a molecular weight of 846.92 g/mol, XLogP of 3.09, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide is sourced from PubChem (CID 144791124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).