[4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C36H46N6O11 — CID 164548439

IUPAC[4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=C(C(C)C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H46N6O11/c1-21(2)22(3)30(40-31(44)23(4)38-34(47)53-36(5,6)7)33(46)37-19-29(43)41-18-8-9-28(41)32(45)39-25-12-10-24(11-13-25)20-51-35(48)52-27-16-14-26(15-17-27)42(49)50/h10-17,21,23,28,30H,3,8-9,18-20H2,1-2,4-7H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)/t23-,28-,30-/m0/s1
InChIKeyRLNWDWCOFPDRKF-TVHSXNCYSA-N
MW738.79 g/mol
LogP3.97
Rot. Bonds14

About [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 164548439) has the molecular formula C36H46N6O11 and a molecular weight of 738.79 g/mol. Its IUPAC name is [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID164548439
Molecular FormulaC36H46N6O11
Molecular Weight738.79 g/mol
Exact Mass738.32
IUPAC Name[4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=C(C(C)C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H46N6O11/c1-21(2)22(3)30(40-31(44)23(4)38-34(47)53-36(5,6)7)33(46)37-19-29(43)41-18-8-9-28(41)32(45)39-25-12-10-24(11-13-25)20-51-35(48)52-27-16-14-26(15-17-27)42(49)50/h10-17,21,23,28,30H,3,8-9,18-20H2,1-2,4-7H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)/t23-,28-,30-/m0/s1
InChIKeyRLNWDWCOFPDRKF-TVHSXNCYSA-N
XLogP3.97
TPSA224.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 164548439) is [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is C=C(C(C)C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is RLNWDWCOFPDRKF-TVHSXNCYSA-N. The full InChI is InChI=1S/C36H46N6O11/c1-21(2)22(3)30(40-31(44)23(4)38-34(47)53-36(5,6)7)33(46)37-19-29(43)41-18-8-9-28(41)32(45)39-25-12-10-24(11-13-25)20-51-35(48)52-27-16-14-26(15-17-27)42(49)50/h10-17,21,23,28,30H,3,8-9,18-20H2,1-2,4-7H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)/t23-,28-,30-/m0/s1.
What are the key properties of [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 738.79 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 164548439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).