[4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C36H44N6O10 — CID 118510981

IUPAC[4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESNCCC[C@](N)(C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C1CCCC1
InChIInChI=1S/C36H44N6O10/c37-21-6-20-36(38,33(46)32(25-7-3-4-8-25)40-29(43)9-2-1-5-22-41-30(44)18-19-31(41)45)34(47)39-26-12-10-24(11-13-26)23-51-35(48)52-28-16-14-27(15-17-28)42(49)50/h10-19,25,32H,1-9,20-23,37-38H2,(H,39,47)(H,40,43)/t32-,36+/m0/s1
InChIKeyLQGLQQKSONDYMI-LBHUVFDKSA-N
MW720.78 g/mol
LogP3.41
Rot. Bonds19

About [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 118510981) has the molecular formula C36H44N6O10 and a molecular weight of 720.78 g/mol. Its IUPAC name is [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID118510981
Molecular FormulaC36H44N6O10
Molecular Weight720.78 g/mol
Exact Mass720.31
IUPAC Name[4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESNCCC[C@](N)(C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C1CCCC1
InChIInChI=1S/C36H44N6O10/c37-21-6-20-36(38,33(46)32(25-7-3-4-8-25)40-29(43)9-2-1-5-22-41-30(44)18-19-31(41)45)34(47)39-26-12-10-24(11-13-26)23-51-35(48)52-28-16-14-27(15-17-28)42(49)50/h10-19,25,32H,1-9,20-23,37-38H2,(H,39,47)(H,40,43)/t32-,36+/m0/s1
InChIKeyLQGLQQKSONDYMI-LBHUVFDKSA-N
XLogP3.41
TPSA243.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.78
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 118510981) is [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is NCCC[C@](N)(C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C1CCCC1.
What is the InChIKey of [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is LQGLQQKSONDYMI-LBHUVFDKSA-N. The full InChI is InChI=1S/C36H44N6O10/c37-21-6-20-36(38,33(46)32(25-7-3-4-8-25)40-29(43)9-2-1-5-22-41-30(44)18-19-31(41)45)34(47)39-26-12-10-24(11-13-26)23-51-35(48)52-28-16-14-27(15-17-28)42(49)50/h10-19,25,32H,1-9,20-23,37-38H2,(H,39,47)(H,40,43)/t32-,36+/m0/s1.
What are the key properties of [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 720.78 g/mol, XLogP of 3.41, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-2,5-diamino-2-[(2S)-2-cyclopentyl-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 118510981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).