[1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate

C30H37N5O11 — CID 171535954

IUPAC[1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H37N5O11/c1-18(31-25(36)19(2)32-28(39)46-30(3,4)5)26(37)33-21-8-6-20(7-9-21)24(27(38)34-14-16-43-17-15-34)45-29(40)44-23-12-10-22(11-13-23)35(41)42/h6-13,18-19,24H,14-17H2,1-5H3,(H,31,36)(H,32,39)(H,33,37)/t18-,19-,24?/m0/s1
InChIKeyNGGPJANMCPHLDB-QHEXFSSWSA-N
MW643.65 g/mol
LogP3.07
Rot. Bonds10

About [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate

[1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate (PubChem CID 171535954) has the molecular formula C30H37N5O11 and a molecular weight of 643.65 g/mol. Its IUPAC name is [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate
PubChem CID171535954
Molecular FormulaC30H37N5O11
Molecular Weight643.65 g/mol
Exact Mass643.25
IUPAC Name[1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H37N5O11/c1-18(31-25(36)19(2)32-28(39)46-30(3,4)5)26(37)33-21-8-6-20(7-9-21)24(27(38)34-14-16-43-17-15-34)45-29(40)44-23-12-10-22(11-13-23)35(41)42/h6-13,18-19,24H,14-17H2,1-5H3,(H,31,36)(H,32,39)(H,33,37)/t18-,19-,24?/m0/s1
InChIKeyNGGPJANMCPHLDB-QHEXFSSWSA-N
XLogP3.07
TPSA204.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate
CID 155047059
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10627845
[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154578402
[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118509337
(2S)-N-(4-methoxyphenyl)-2-morpholin-4-yl-2-(4-nitrophenyl)acetamide
CID 7279087
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
CID 171536041
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
CID 26007369

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate (CID 171535954) is [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1.
What is the InChIKey of [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate?
The InChIKey is NGGPJANMCPHLDB-QHEXFSSWSA-N. The full InChI is InChI=1S/C30H37N5O11/c1-18(31-25(36)19(2)32-28(39)46-30(3,4)5)26(37)33-21-8-6-20(7-9-21)24(27(38)34-14-16-43-17-15-34)45-29(40)44-23-12-10-22(11-13-23)35(41)42/h6-13,18-19,24H,14-17H2,1-5H3,(H,31,36)(H,32,39)(H,33,37)/t18-,19-,24?/m0/s1.
What are the key properties of [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate?
[1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate has a molecular weight of 643.65 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 171535954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).