(4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

C37H48N6O12 — CID 11787590

About (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 11787590) has the molecular formula C37H48N6O12 and a molecular weight of 768.82 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 11787590
• Molecular Formula: C37H48N6O12
• Molecular Weight: 768.82 g/mol
• Exact Mass: 768.33
• IUPAC Name: (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NN(CC(=O)O)C(=O)/C=C/C(=O)N(C)Cc1ccccc1)[C@@H](C)O
• InChI: InChI=1S/C37H48N6O12/c1-5-23(2)32(40-37(54)55-22-26-14-10-7-11-15-26)35(52)38-27(16-19-30(47)48)34(51)39-33(24(3)44)36(53)41-43(21-31(49)50)29(46)18-17-28(45)42(4)20-25-12-8-6-9-13-25/h6-15,17-18,23-24,27,32-33,44H,5,16,19-22H2,1-4H3,(H,38,52)(H,39,51)(H,40,54)(H,41,53)(H,47,48)(H,49,50)/b18-17+/t23-,24+,27-,32-,33-/m0/s1
• InChIKey: GBTUPFFPAGMQPU-ONCJTIPBSA-N
• XLogP: 0.70
• TPSA: 261.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.82
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 11787590) is (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NN(CC(=O)O)C(=O)/C=C/C(=O)N(C)Cc1ccccc1)[C@@H](C)O.

What is the InChIKey of (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GBTUPFFPAGMQPU-ONCJTIPBSA-N. The full InChI is InChI=1S/C37H48N6O12/c1-5-23(2)32(40-37(54)55-22-26-14-10-7-11-15-26)35(52)38-27(16-19-30(47)48)34(51)39-33(24(3)44)36(53)41-43(21-31(49)50)29(46)18-17-28(45)42(4)20-25-12-8-6-9-13-25/h6-15,17-18,23-24,27,32-33,44H,5,16,19-22H2,1-4H3,(H,38,52)(H,39,51)(H,40,54)(H,41,53)(H,47,48)(H,49,50)/b18-17+/t23-,24+,27-,32-,33-/m0/s1.

What are the key properties of (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 768.82 g/mol, XLogP of 0.70, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11787590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).