methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate

C27H39ClN6O6 — CID 152943607

About methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate

methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate (PubChem CID 152943607) has the molecular formula C27H39ClN6O6 and a molecular weight of 579.10 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate
• PubChem CID: 152943607
• Molecular Formula: C27H39ClN6O6
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.26
• IUPAC Name: methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate
• SMILES: C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCC/N=C(\N)NCl)C(=O)N[C@H](CC=C)C(=O)OC)c(C)c1
• InChI: InChI=1S/C27H39ClN6O6/c1-6-9-22(26(38)39-5)33-24(36)21(10-8-13-30-27(29)34-28)32-25(37)23(31-18(4)35)16-19-11-12-20(15-17(19)3)40-14-7-2/h6-7,11-12,15,21-23H,1-2,8-10,13-14,16H2,3-5H3,(H,31,35)(H,32,37)(H,33,36)(H3,29,30,34)/t21-,22-,23+/m1/s1
• InChIKey: UNHSTPWBDIFKLL-ZLNRFVROSA-N
• XLogP: 1.16
• TPSA: 173.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate?

The IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate (CID 152943607) is methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCC/N=C(\N)NCl)C(=O)N[C@H](CC=C)C(=O)OC)c(C)c1.

What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate?

The InChIKey is UNHSTPWBDIFKLL-ZLNRFVROSA-N. The full InChI is InChI=1S/C27H39ClN6O6/c1-6-9-22(26(38)39-5)33-24(36)21(10-8-13-30-27(29)34-28)32-25(37)23(31-18(4)35)16-19-11-12-20(15-17(19)3)40-14-7-2/h6-7,11-12,15,21-23H,1-2,8-10,13-14,16H2,3-5H3,(H,31,35)(H,32,37)(H,33,36)(H3,29,30,34)/t21-,22-,23+/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate?

methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate has a molecular weight of 579.10 g/mol, XLogP of 1.16, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 152943607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).