(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C39H61BN6O14 — CID 67574213

About (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 67574213) has the molecular formula C39H61BN6O14 and a molecular weight of 848.76 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 67574213
• Molecular Formula: C39H61BN6O14
• Molecular Weight: 848.76 g/mol
• Exact Mass: 848.43
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C(=O)CCC(=O)O)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCCCB(O)O)C(C)(C)C
• InChI: InChI=1S/C39H61BN6O14/c1-22(2)19-27(35(55)42-18-10-9-17-40(59)60)44-37(57)33(39(4,5)6)46(29(47)14-16-31(50)51)38(58)28(20-24-12-8-7-11-23(24)3)45-36(56)26(13-15-30(48)49)43-34(54)25(41)21-32(52)53/h7-8,11-12,22,25-28,33,59-60H,9-10,13-21,41H2,1-6H3,(H,42,55)(H,43,54)(H,44,57)(H,45,56)(H,48,49)(H,50,51)(H,52,53)/t25-,26-,27-,28-,33+/m0/s1
• InChIKey: VLCUVYOJAIEFGQ-WUUJHKNYSA-N
• XLogP: -0.29
• TPSA: 332.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.76
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 67574213) is (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C(=O)CCC(=O)O)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCCCB(O)O)C(C)(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VLCUVYOJAIEFGQ-WUUJHKNYSA-N. The full InChI is InChI=1S/C39H61BN6O14/c1-22(2)19-27(35(55)42-18-10-9-17-40(59)60)44-37(57)33(39(4,5)6)46(29(47)14-16-31(50)51)38(58)28(20-24-12-8-7-11-23(24)3)45-36(56)26(13-15-30(48)49)43-34(54)25(41)21-32(52)53/h7-8,11-12,22,25-28,33,59-60H,9-10,13-21,41H2,1-6H3,(H,42,55)(H,43,54)(H,44,57)(H,45,56)(H,48,49)(H,50,51)(H,52,53)/t25-,26-,27-,28-,33+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 848.76 g/mol, XLogP of -0.29, 26 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67574213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).