dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate

C27H39N4O12- — CID 21143109

About dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate

dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate (PubChem CID 21143109) has the molecular formula C27H39N4O12- and a molecular weight of 611.63 g/mol. Its IUPAC name is dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate
• PubChem CID: 21143109
• Molecular Formula: C27H39N4O12-
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.26
• IUPAC Name: dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate
• SMILES: COC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(N([O-])O)cc1)C(=O)NC(CCC(=O)OC)C(=O)OC
• InChI: InChI=1S/C27H39N4O12/c1-27(2,3)43-26(37)30-18(11-13-21(32)40-4)23(34)29-20(15-16-7-9-17(10-8-16)31(38)39)24(35)28-19(25(36)42-6)12-14-22(33)41-5/h7-10,18-20,38H,11-15H2,1-6H3,(H,28,35)(H,29,34)(H,30,37)/q-1
• InChIKey: PTVQIWLHSINEBR-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 221.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate?

The IUPAC name of dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate (CID 21143109) is dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate.

What is the SMILES notation for dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate?

The canonical SMILES for dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate is COC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(N([O-])O)cc1)C(=O)NC(CCC(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate?

The InChIKey is PTVQIWLHSINEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N4O12/c1-27(2,3)43-26(37)30-18(11-13-21(32)40-4)23(34)29-20(15-16-7-9-17(10-8-16)31(38)39)24(35)28-19(25(36)42-6)12-14-22(33)41-5/h7-10,18-20,38H,11-15H2,1-6H3,(H,28,35)(H,29,34)(H,30,37)/q-1.

What are the key properties of dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate?

dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate has a molecular weight of 611.63 g/mol, XLogP of 0.86, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 21143109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).