(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid

C35H53BN10O10 — CID 174251006

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid (PubChem CID 174251006) has the molecular formula C35H53BN10O10 and a molecular weight of 784.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid
• PubChem CID: 174251006
• Molecular Formula: C35H53BN10O10
• Molecular Weight: 784.68 g/mol
• Exact Mass: 784.40
• IUPAC Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid
• SMILES: C[C@@H](NC(=O)c1ccc(NNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN)C(=O)O)cc1)C(=O)N1CCC[C@H]1B(O)O
• InChI: InChI=1S/C35H53BN10O10/c1-22(34(52)46-17-7-9-28(46)36(55)56)41-32(50)23-12-14-24(15-13-23)44-45-30(48)11-4-2-3-10-29(47)39-16-6-5-8-26(35(53)54)43-33(51)27(42-31(49)19-37)18-25-20-38-21-40-25/h12-15,20-22,26-28,44,55-56H,2-11,16-19,37H2,1H3,(H,38,40)(H,39,47)(H,41,50)(H,42,49)(H,43,51)(H,45,48)(H,53,54)/t22-,26+,27+,28+/m1/s1
• InChIKey: FHXBFBFOSSEOEU-DRBLOIPVSA-N
• XLogP: -1.53
• TPSA: 310.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.68
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid (CID 174251006) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid is C[C@@H](NC(=O)c1ccc(NNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN)C(=O)O)cc1)C(=O)N1CCC[C@H]1B(O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?

The InChIKey is FHXBFBFOSSEOEU-DRBLOIPVSA-N. The full InChI is InChI=1S/C35H53BN10O10/c1-22(34(52)46-17-7-9-28(46)36(55)56)41-32(50)23-12-14-24(15-13-23)44-45-30(48)11-4-2-3-10-29(47)39-16-6-5-8-26(35(53)54)43-33(51)27(42-31(49)19-37)18-25-20-38-21-40-25/h12-15,20-22,26-28,44,55-56H,2-11,16-19,37H2,1H3,(H,38,40)(H,39,47)(H,41,50)(H,42,49)(H,43,51)(H,45,48)(H,53,54)/t22-,26+,27+,28+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid has a molecular weight of 784.68 g/mol, XLogP of -1.53, 24 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid is sourced from PubChem (CID 174251006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).