(2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide

C26H42N10O5 — CID 142651499

About (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide

(2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide (PubChem CID 142651499) has the molecular formula C26H42N10O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide
• PubChem CID: 142651499
• Molecular Formula: C26H42N10O5
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.33
• IUPAC Name: (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C26H42N10O5/c27-9-1-3-20(24(39)34-19(22(30)37)4-2-10-33-26(31)32)35-23(38)18(25(40)36-11-13-41-14-12-36)15-16-5-7-17(8-6-16)21(28)29/h5-8,18-20H,1-4,9-15,27H2,(H3,28,29)(H2,30,37)(H,34,39)(H,35,38)(H4,31,32,33)/t18?,19-,20-/m0/s1
• InChIKey: HWLNDXSVXFHQEQ-YPJRHXLCSA-N
• XLogP: -2.76
• TPSA: 271.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	-2.76
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': 'beta-keto/anhydride', '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 (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide (CID 142651499) is (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide is [H]/N=C(\N)c1ccc(CC(C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)N2CCOCC2)cc1.

What is the InChIKey of (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide?

The InChIKey is HWLNDXSVXFHQEQ-YPJRHXLCSA-N. The full InChI is InChI=1S/C26H42N10O5/c27-9-1-3-20(24(39)34-19(22(30)37)4-2-10-33-26(31)32)35-23(38)18(25(40)36-11-13-41-14-12-36)15-16-5-7-17(8-6-16)21(28)29/h5-8,18-20H,1-4,9-15,27H2,(H3,28,29)(H2,30,37)(H,34,39)(H,35,38)(H4,31,32,33)/t18?,19-,20-/m0/s1.

What are the key properties of (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide?

(2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide has a molecular weight of 574.69 g/mol, XLogP of -2.76, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]pentanamide is sourced from PubChem (CID 142651499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).