(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C19H29N5O5 — CID 171850387

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 171850387) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 171850387
• Molecular Formula: C19H29N5O5
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.22
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc(N)cc1
• InChI: InChI=1S/C19H29N5O5/c1-10(2)16(24-18(28)14(21)8-9-15(25)26)19(29)22-11(3)17(27)23-13-6-4-12(20)5-7-13/h4-7,10-11,14,16H,8-9,20-21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)/t11-,14-,16-/m0/s1
• InChIKey: FNNOROIHBINQIF-PJODQICGSA-N
• XLogP: 0.04
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 171850387) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc(N)cc1.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FNNOROIHBINQIF-PJODQICGSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-10(2)16(24-18(28)14(21)8-9-15(25)26)19(29)22-11(3)17(27)23-13-6-4-12(20)5-7-13/h4-7,10-11,14,16H,8-9,20-21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)/t11-,14-,16-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 407.47 g/mol, XLogP of 0.04, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171850387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).