(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C23H38N8O8 — CID 177338680

About (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 177338680) has the molecular formula C23H38N8O8 and a molecular weight of 554.61 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 177338680
• Molecular Formula: C23H38N8O8
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.28
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C=C(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C23H38N8O8/c1-12(2)19(36)16-6-4-8-31(16)22(39)15(11-32)30-21(38)14(9-18(34)35)29-17(33)10-28-20(37)13(24)5-3-7-27-23(25)26/h13-16,32H,1,3-11,24H2,2H3,(H,28,37)(H,29,33)(H,30,38)(H,34,35)(H4,25,26,27)/t13-,14-,15-,16-/m0/s1
• InChIKey: COELGXBSCRYXHS-VGWMRTNUSA-N
• XLogP: -3.94
• TPSA: 272.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 177338680) is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C=C(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is COELGXBSCRYXHS-VGWMRTNUSA-N. The full InChI is InChI=1S/C23H38N8O8/c1-12(2)19(36)16-6-4-8-31(16)22(39)15(11-32)30-21(38)14(9-18(34)35)29-17(33)10-28-20(37)13(24)5-3-7-27-23(25)26/h13-16,32H,1,3-11,24H2,2H3,(H,28,37)(H,29,33)(H,30,38)(H,34,35)(H4,25,26,27)/t13-,14-,15-,16-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 554.61 g/mol, XLogP of -3.94, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-3-hydroxy-1-[(2S)-2-(2-methylprop-2-enoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177338680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).