(4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

C23H34N6O9 — CID 175747976

About (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 175747976) has the molecular formula C23H34N6O9 and a molecular weight of 538.56 g/mol. Its IUPAC name is (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175747976
• Molecular Formula: C23H34N6O9
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.24
• IUPAC Name: (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H34N6O9/c1-13(30)18(21(35)36)29-20(34)16(9-10-17(31)32)27-19(33)15(8-5-11-26-22(24)25)28-23(37)38-12-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,18,30H,5,8-12H2,1H3,(H,27,33)(H,28,37)(H,29,34)(H,31,32)(H,35,36)(H4,24,25,26)/t13-,15+,16+,18+/m1/s1
• InChIKey: UFLSAYGLQCMHFD-VKZRIFJHSA-N
• XLogP: -1.37
• TPSA: 255.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 175747976) is (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UFLSAYGLQCMHFD-VKZRIFJHSA-N. The full InChI is InChI=1S/C23H34N6O9/c1-13(30)18(21(35)36)29-20(34)16(9-10-17(31)32)27-19(33)15(8-5-11-26-22(24)25)28-23(37)38-12-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,18,30H,5,8-12H2,1H3,(H,27,33)(H,28,37)(H,29,34)(H,31,32)(H,35,36)(H4,24,25,26)/t13-,15+,16+,18+/m1/s1.

What are the key properties of (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 538.56 g/mol, XLogP of -1.37, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175747976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).