(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C19H35N7O7 — CID 175734257

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 175734257) has the molecular formula C19H35N7O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 175734257
• Molecular Formula: C19H35N7O7
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.26
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
• InChI: InChI=1S/C19H35N7O7/c1-4-11(18(32)33)24-17(31)14(9(2)3)26-16(30)12(6-5-7-23-19(21)22)25-15(29)10(20)8-13(27)28/h9-12,14H,4-8,20H2,1-3H3,(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)(H4,21,22,23)/t10-,11-,12-,14-/m0/s1
• InChIKey: CGLHRCIMTBDHGV-MNXVOIDGSA-N
• XLogP: -2.55
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 175734257) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is CGLHRCIMTBDHGV-MNXVOIDGSA-N. The full InChI is InChI=1S/C19H35N7O7/c1-4-11(18(32)33)24-17(31)14(9(2)3)26-16(30)12(6-5-7-23-19(21)22)25-15(29)10(20)8-13(27)28/h9-12,14H,4-8,20H2,1-3H3,(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)(H4,21,22,23)/t10-,11-,12-,14-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 473.53 g/mol, XLogP of -2.55, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175734257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).