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

C29H39N9O5 — CID 70047564

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

(2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 70047564) has the molecular formula C29H39N9O5 and a molecular weight of 593.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 70047564
• Molecular Formula: C29H39N9O5
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: [H]/N=C(\N)c1ccc(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2ccccc2)C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C29H39N9O5/c30-24(31)20-10-8-18(9-11-20)17-21(28(42)38-13-15-43-16-14-38)26(40)37-23(19-5-2-1-3-6-19)27(41)36-22(25(32)39)7-4-12-35-29(33)34/h1-3,5-6,8-11,21-23H,4,7,12-17H2,(H3,30,31)(H2,32,39)(H,36,41)(H,37,40)(H4,33,34,35)/t21-,22-,23-/m0/s1
• InChIKey: LFTGPNIVIWUWBP-VABKMULXSA-N
• XLogP: -1.13
• TPSA: 245.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 70047564) is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide is [H]/N=C(\N)c1ccc(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2ccccc2)C(=O)N2CCOCC2)cc1.

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

The InChIKey is LFTGPNIVIWUWBP-VABKMULXSA-N. The full InChI is InChI=1S/C29H39N9O5/c30-24(31)20-10-8-18(9-11-20)17-21(28(42)38-13-15-43-16-14-38)26(40)37-23(19-5-2-1-3-6-19)27(41)36-22(25(32)39)7-4-12-35-29(33)34/h1-3,5-6,8-11,21-23H,4,7,12-17H2,(H3,30,31)(H2,32,39)(H,36,41)(H,37,40)(H4,33,34,35)/t21-,22-,23-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 593.69 g/mol, XLogP of -1.13, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-carbamimidoylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 70047564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).