[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C35H39N5O10 — CID 75412317

IUPAC[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C35H39N5O10/c1-3-21-48-34(44)36-20-8-7-11-30(39-33(43)31(37-24(2)41)22-25-9-5-4-6-10-25)32(42)38-27-14-12-26(13-15-27)23-49-35(45)50-29-18-16-28(17-19-29)40(46)47/h3-6,9-10,12-19,30-31H,1,7-8,11,20-23H2,2H3,(H,36,44)(H,37,41)(H,38,42)(H,39,43)/t30-,31-/m0/s1
InChIKeySGYSBXZWQCUJQV-CONSDPRKSA-N
MW689.72 g/mol
LogP4.56
Rot. Bonds18

About [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 75412317) has the molecular formula C35H39N5O10 and a molecular weight of 689.72 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID75412317
Molecular FormulaC35H39N5O10
Molecular Weight689.72 g/mol
Exact Mass689.27
IUPAC Name[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C35H39N5O10/c1-3-21-48-34(44)36-20-8-7-11-30(39-33(43)31(37-24(2)41)22-25-9-5-4-6-10-25)32(42)38-27-14-12-26(13-15-27)23-49-35(45)50-29-18-16-28(17-19-29)40(46)47/h3-6,9-10,12-19,30-31H,1,7-8,11,20-23H2,2H3,(H,36,44)(H,37,41)(H,38,42)(H,39,43)/t30-,31-/m0/s1
InChIKeySGYSBXZWQCUJQV-CONSDPRKSA-N
XLogP4.56
TPSA204.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.72
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 75412317) is [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is C=CCOC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is SGYSBXZWQCUJQV-CONSDPRKSA-N. The full InChI is InChI=1S/C35H39N5O10/c1-3-21-48-34(44)36-20-8-7-11-30(39-33(43)31(37-24(2)41)22-25-9-5-4-6-10-25)32(42)38-27-14-12-26(13-15-27)23-49-35(45)50-29-18-16-28(17-19-29)40(46)47/h3-6,9-10,12-19,30-31H,1,7-8,11,20-23H2,2H3,(H,36,44)(H,37,41)(H,38,42)(H,39,43)/t30-,31-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 689.72 g/mol, XLogP of 4.56, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 75412317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).