[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate

C29H32N6O9 — CID 167089118

IUPAC[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC#CCOC(=O)N(CC#C)Cc1cc(NC(=O)C(CCCNC(N)=O)NC)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N6O9/c1-4-15-34(28(38)42-16-5-2)18-21-17-22(33-26(36)25(31-3)7-6-14-32-27(30)37)9-8-20(21)19-43-29(39)44-24-12-10-23(11-13-24)35(40)41/h1-2,8-13,17,25,31H,6-7,14-16,18-19H2,3H3,(H,33,36)(H3,30,32,37)
InChIKeyFGFAQOKFCGWWBS-UHFFFAOYSA-N
MW608.61 g/mol
LogP2.49
Rot. Bonds15

About [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 167089118) has the molecular formula C29H32N6O9 and a molecular weight of 608.61 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID167089118
Molecular FormulaC29H32N6O9
Molecular Weight608.61 g/mol
Exact Mass608.22
IUPAC Name[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC#CCOC(=O)N(CC#C)Cc1cc(NC(=O)C(CCCNC(N)=O)NC)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N6O9/c1-4-15-34(28(38)42-16-5-2)18-21-17-22(33-26(36)25(31-3)7-6-14-32-27(30)37)9-8-20(21)19-43-29(39)44-24-12-10-23(11-13-24)35(40)41/h1-2,8-13,17,25,31H,6-7,14-16,18-19H2,3H3,(H,33,36)(H3,30,32,37)
InChIKeyFGFAQOKFCGWWBS-UHFFFAOYSA-N
XLogP2.49
TPSA204.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.61
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]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

Related Compounds

tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane
CID 163384804
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
CID 175415142
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178179801
2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069
prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate
CID 155324893
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118902763
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 75412330
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane
CID 170596592
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 159196065

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate (CID 167089118) is [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate is C#CCOC(=O)N(CC#C)Cc1cc(NC(=O)C(CCCNC(N)=O)NC)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is FGFAQOKFCGWWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O9/c1-4-15-34(28(38)42-16-5-2)18-21-17-22(33-26(36)25(31-3)7-6-14-32-27(30)37)9-8-20(21)19-43-29(39)44-24-12-10-23(11-13-24)35(40)41/h1-2,8-13,17,25,31H,6-7,14-16,18-19H2,3H3,(H,33,36)(H3,30,32,37).
What are the key properties of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 608.61 g/mol, XLogP of 2.49, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 167089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).