methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate

C27H39ClN6O7 — CID 163625147

About methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate (PubChem CID 163625147) has the molecular formula C27H39ClN6O7 and a molecular weight of 595.10 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate
• PubChem CID: 163625147
• Molecular Formula: C27H39ClN6O7
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.26
• IUPAC Name: methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate
• SMILES: C=CCOc1ccc(C[C@H](NC(=O)OC)C(=O)N[C@@H](CCCC/N=C(\N)NCl)C(=O)N[C@@H](CC=C)C(=O)OC)cc1
• InChI: InChI=1S/C27H39ClN6O7/c1-5-9-21(25(37)39-3)32-23(35)20(10-7-8-15-30-26(29)34-28)31-24(36)22(33-27(38)40-4)17-18-11-13-19(14-12-18)41-16-6-2/h5-6,11-14,20-22H,1-2,7-10,15-17H2,3-4H3,(H,31,36)(H,32,35)(H,33,38)(H3,29,30,34)/t20-,21-,22-/m0/s1
• InChIKey: HRJQQAUPLSSQGR-FKBYEOEOSA-N
• XLogP: 1.47
• TPSA: 182.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate?

The IUPAC name of methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate (CID 163625147) is methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate is C=CCOc1ccc(C[C@H](NC(=O)OC)C(=O)N[C@@H](CCCC/N=C(\N)NCl)C(=O)N[C@@H](CC=C)C(=O)OC)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate?

The InChIKey is HRJQQAUPLSSQGR-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H39ClN6O7/c1-5-9-21(25(37)39-3)32-23(35)20(10-7-8-15-30-26(29)34-28)31-24(36)22(33-27(38)40-4)17-18-11-13-19(14-12-18)41-16-6-2/h5-6,11-14,20-22H,1-2,7-10,15-17H2,3-4H3,(H,31,36)(H,32,35)(H,33,38)(H3,29,30,34)/t20-,21-,22-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate?

methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate has a molecular weight of 595.10 g/mol, XLogP of 1.47, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate is sourced from PubChem (CID 163625147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).