methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate

C37H56N6O10 — CID 58780233

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate (PubChem CID 58780233) has the molecular formula C37H56N6O10 and a molecular weight of 744.89 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate
• PubChem CID: 58780233
• Molecular Formula: C37H56N6O10
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.41
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate
• SMILES: C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC=C)C(=O)OC)cc1
• InChI: InChI=1S/C37H56N6O10/c1-11-15-28(32(47)50-10)41-30(45)27(40-31(46)29(39-24(3)44)23-25-17-19-26(20-18-25)51-22-12-2)16-13-14-21-38-33(42-34(48)52-36(4,5)6)43-35(49)53-37(7,8)9/h11-12,17-20,27-29H,1-2,13-16,21-23H2,3-10H3,(H,39,44)(H,40,46)(H,41,45)(H2,38,42,43,48,49)/t27-,28-,29-/m0/s1
• InChIKey: UXJCXBQSKCANPS-AWCRTANDSA-N
• XLogP: 3.59
• TPSA: 211.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate (CID 58780233) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC=C)C(=O)OC)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate?

The InChIKey is UXJCXBQSKCANPS-AWCRTANDSA-N. The full InChI is InChI=1S/C37H56N6O10/c1-11-15-28(32(47)50-10)41-30(45)27(40-31(46)29(39-24(3)44)23-25-17-19-26(20-18-25)51-22-12-2)16-13-14-21-38-33(42-34(48)52-36(4,5)6)43-35(49)53-37(7,8)9/h11-12,17-20,27-29H,1-2,13-16,21-23H2,3-10H3,(H,39,44)(H,40,46)(H,41,45)(H2,38,42,43,48,49)/t27-,28-,29-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate has a molecular weight of 744.89 g/mol, XLogP of 3.59, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate is sourced from PubChem (CID 58780233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).