benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C92H100N14O15 — CID 90719018

IUPACbenzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N4O6.C26H30N4O4.C23H22N4O3.C17H20N2O2/c1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23;1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23;1-16(25-23(29)30-15-18-6-3-2-4-7-18)14-17-9-11-19(12-10-17)27-21-20(26-22(27)28)8-5-13-24-21;1-13(11-14-7-9-16(18)10-8-14)19-17(20)21-12-15-5-3-2-4-6-15/h4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32);4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32);2-13,16H,14-15H2,1H3,(H,25,29)(H,26,28);2-10,13H,11-12,18H2,1H3,(H,19,20)/t21-;22-;16-;13-/m1111/s1
InChIKeySMBXXTQQWQVBAB-UZOLUANOSA-N
MW1641.89 g/mol
LogP16.20
Rot. Bonds28

About benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 90719018) has the molecular formula C92H100N14O15 and a molecular weight of 1641.89 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID90719018
Molecular FormulaC92H100N14O15
Molecular Weight1641.89 g/mol
Exact Mass1640.75
IUPAC Namebenzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N4O6.C26H30N4O4.C23H22N4O3.C17H20N2O2/c1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23;1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23;1-16(25-23(29)30-15-18-6-3-2-4-7-18)14-17-9-11-19(12-10-17)27-21-20(26-22(27)28)8-5-13-24-21;1-13(11-14-7-9-16(18)10-8-14)19-17(20)21-12-15-5-3-2-4-6-15/h4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32);4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32);2-13,16H,14-15H2,1H3,(H,25,29)(H,26,28);2-10,13H,11-12,18H2,1H3,(H,19,20)/t21-;22-;16-;13-/m1111/s1
InChIKeySMBXXTQQWQVBAB-UZOLUANOSA-N
XLogP16.20
TPSA401.62 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.89
LogP ≤ 516.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 11993010
benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
CID 25066433
benzyl (2R)-2-[3-[4-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
CID 25066434
2-Benzyloxycarbonylamino-3-(4-{4-[(tert-butoxycarbonyl-pyridin-2-yl-amino)methyl]piperidin-1-yl}phenyl)propionic acid methyl ester
CID 57660946
Benzyl 2-[acetyl-[[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]methyl]amino]acetate
CID 57842804
tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58812170
tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 58812173
tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58812177
tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 59459976
tert-butyl (2S)-3-[4-[1-(2-methoxy-2-oxoethyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 59459983
tert-butyl 2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 67428894
Tert-butyl 2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 67430945

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 90719018) is benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is SMBXXTQQWQVBAB-UZOLUANOSA-N. The full InChI is InChI=1S/C26H28N4O6.C26H30N4O4.C23H22N4O3.C17H20N2O2/c1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23;1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23;1-16(25-23(29)30-15-18-6-3-2-4-7-18)14-17-9-11-19(12-10-17)27-21-20(26-22(27)28)8-5-13-24-21;1-13(11-14-7-9-16(18)10-8-14)19-17(20)21-12-15-5-3-2-4-6-15/h4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32);4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32);2-13,16H,14-15H2,1H3,(H,25,29)(H,26,28);2-10,13H,11-12,18H2,1H3,(H,19,20)/t21-;22-;16-;13-/m1111/s1.
What are the key properties of benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1641.89 g/mol, XLogP of 16.20, 28 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 90719018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).