(4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate

C92H138N18O20 — CID 159194134

IUPAC(4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate
SMILESCC(C)CN(C)C(=O)OCc1ccc(N)cc1.CC(C)CN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.CC(C)CNC(=O)OCc1ccc(N)cc1.CC(C)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C34H51N7O8.C33H49N7O8.C13H20N2O2.C12H18N2O2/c1-22(2)20-40(5)34(48)49-21-24-12-14-25(15-13-24)37-31(45)26(10-9-18-36-33(35)47)38-32(46)30(23(3)4)39-27(42)11-7-6-8-19-41-28(43)16-17-29(41)44;1-21(2)19-36-33(47)48-20-23-11-13-24(14-12-23)37-30(44)25(9-8-17-35-32(34)46)38-31(45)29(22(3)4)39-26(41)10-6-5-7-18-40-27(42)15-16-28(40)43;1-10(2)8-15(3)13(16)17-9-11-4-6-12(14)7-5-11;1-9(2)7-14-12(15)16-8-10-3-5-11(13)6-4-10/h12-17,22-23,26,30H,6-11,18-21H2,1-5H3,(H,37,45)(H,38,46)(H,39,42)(H3,35,36,47);11-16,21-22,25,29H,5-10,17-20H2,1-4H3,(H,36,47)(H,37,44)(H,38,45)(H,39,41)(H3,34,35,46);4-7,10H,8-9,14H2,1-3H3;3-6,9H,7-8,13H2,1-2H3,(H,14,15)/t26-,30?;25-,29?;;/m00../s1
InChIKeyKOLIPULLCOMXNR-UYRIEJSNSA-N
MW1816.22 g/mol
LogP9.12
Rot. Bonds48

About (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate

(4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate (PubChem CID 159194134) has the molecular formula C92H138N18O20 and a molecular weight of 1816.22 g/mol. Its IUPAC name is (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name(4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate
PubChem CID159194134
Molecular FormulaC92H138N18O20
Molecular Weight1816.22 g/mol
Exact Mass1815.03
IUPAC Name(4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate
SMILESCC(C)CN(C)C(=O)OCc1ccc(N)cc1.CC(C)CN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.CC(C)CNC(=O)OCc1ccc(N)cc1.CC(C)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C34H51N7O8.C33H49N7O8.C13H20N2O2.C12H18N2O2/c1-22(2)20-40(5)34(48)49-21-24-12-14-25(15-13-24)37-31(45)26(10-9-18-36-33(35)47)38-32(46)30(23(3)4)39-27(42)11-7-6-8-19-41-28(43)16-17-29(41)44;1-21(2)19-36-33(47)48-20-23-11-13-24(14-12-23)37-30(44)25(9-8-17-35-32(34)46)38-31(45)29(22(3)4)39-26(41)10-6-5-7-18-40-27(42)15-16-28(40)43;1-10(2)8-15(3)13(16)17-9-11-4-6-12(14)7-5-11;1-9(2)7-14-12(15)16-8-10-3-5-11(13)6-4-10/h12-17,22-23,26,30H,6-11,18-21H2,1-5H3,(H,37,45)(H,38,46)(H,39,42)(H3,35,36,47);11-16,21-22,25,29H,5-10,17-20H2,1-4H3,(H,36,47)(H,37,44)(H,38,45)(H,39,41)(H3,34,35,46);4-7,10H,8-9,14H2,1-3H3;3-6,9H,7-8,13H2,1-2H3,(H,14,15)/t26-,30?;25-,29?;;/m00../s1
InChIKeyKOLIPULLCOMXNR-UYRIEJSNSA-N
XLogP9.12
TPSA547.38 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001816.22
LogP ≤ 59.12
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate 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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 122472539
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126698491
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166671241

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate?
The IUPAC name of (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate (CID 159194134) is (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate.
What is the SMILES notation for (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate?
The canonical SMILES for (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate is CC(C)CN(C)C(=O)OCc1ccc(N)cc1.CC(C)CN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.CC(C)CNC(=O)OCc1ccc(N)cc1.CC(C)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.
What is the InChIKey of (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate?
The InChIKey is KOLIPULLCOMXNR-UYRIEJSNSA-N. The full InChI is InChI=1S/C34H51N7O8.C33H49N7O8.C13H20N2O2.C12H18N2O2/c1-22(2)20-40(5)34(48)49-21-24-12-14-25(15-13-24)37-31(45)26(10-9-18-36-33(35)47)38-32(46)30(23(3)4)39-27(42)11-7-6-8-19-41-28(43)16-17-29(41)44;1-21(2)19-36-33(47)48-20-23-11-13-24(14-12-23)37-30(44)25(9-8-17-35-32(34)46)38-31(45)29(22(3)4)39-26(41)10-6-5-7-18-40-27(42)15-16-28(40)43;1-10(2)8-15(3)13(16)17-9-11-4-6-12(14)7-5-11;1-9(2)7-14-12(15)16-8-10-3-5-11(13)6-4-10/h12-17,22-23,26,30H,6-11,18-21H2,1-5H3,(H,37,45)(H,38,46)(H,39,42)(H3,35,36,47);11-16,21-22,25,29H,5-10,17-20H2,1-4H3,(H,36,47)(H,37,44)(H,38,45)(H,39,41)(H3,34,35,46);4-7,10H,8-9,14H2,1-3H3;3-6,9H,7-8,13H2,1-2H3,(H,14,15)/t26-,30?;25-,29?;;/m00../s1.
What are the key properties of (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate?
(4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate has a molecular weight of 1816.22 g/mol, XLogP of 9.12, 48 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl N-methyl-N-(2-methylpropyl)carbamate;(4-aminophenyl)methyl N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(2-methylpropyl)carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 159194134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).