[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate

C52H57N9O6 — CID 158722549

IUPAC[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1.C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C26H29N5O3.C26H28N4O3/c1-2-23(34-25(33)31-26(13-15-29-17-26)20-6-5-14-28-16-20)18-9-11-19(12-10-18)24(32)30-22-8-4-3-7-21(22)27;1-18(33-25(32)30-26(14-4-5-15-26)21-7-6-16-28-17-21)19-10-12-20(13-11-19)24(31)29-23-9-3-2-8-22(23)27/h3-12,14,16,23,29H,2,13,15,17,27H2,1H3,(H,30,32)(H,31,33);2-3,6-13,16-18H,4-5,14-15,27H2,1H3,(H,29,31)(H,30,32)/t23-,26-;18-/m00/s1
InChIKeyIKCCMBRTUJLEKF-DZGRRVSDSA-N
MW904.09 g/mol
LogP9.15
Rot. Bonds13

About [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate

[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (PubChem CID 158722549) has the molecular formula C52H57N9O6 and a molecular weight of 904.09 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
PubChem CID158722549
Molecular FormulaC52H57N9O6
Molecular Weight904.09 g/mol
Exact Mass903.44
IUPAC Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1.C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C26H29N5O3.C26H28N4O3/c1-2-23(34-25(33)31-26(13-15-29-17-26)20-6-5-14-28-16-20)18-9-11-19(12-10-18)24(32)30-22-8-4-3-7-21(22)27;1-18(33-25(32)30-26(14-4-5-15-26)21-7-6-16-28-17-21)19-10-12-20(13-11-19)24(31)29-23-9-3-2-8-22(23)27/h3-12,14,16,23,29H,2,13,15,17,27H2,1H3,(H,30,32)(H,31,33);2-3,6-13,16-18H,4-5,14-15,27H2,1H3,(H,29,31)(H,30,32)/t23-,26-;18-/m00/s1
InChIKeyIKCCMBRTUJLEKF-DZGRRVSDSA-N
XLogP9.15
TPSA224.71 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.09
LogP ≤ 59.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

(S)-2'-(alpha-Methylbenzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)-ethylamide
CID 9847973
[4-(4-Amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid pyridin-3-ylmethyl ester
CID 25155417
(R)-2'-(alpha-Methylbenzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide
CID 10939752
Methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate
CID 25155418
pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 68723430
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606
methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459584
methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459591
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-4-ylmethylamino)pent-2-enyl]benzoate
CID 5459595
methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459596

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (CID 158722549) is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is CC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1.C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The InChIKey is IKCCMBRTUJLEKF-DZGRRVSDSA-N. The full InChI is InChI=1S/C26H29N5O3.C26H28N4O3/c1-2-23(34-25(33)31-26(13-15-29-17-26)20-6-5-14-28-16-20)18-9-11-19(12-10-18)24(32)30-22-8-4-3-7-21(22)27;1-18(33-25(32)30-26(14-4-5-15-26)21-7-6-16-28-17-21)19-10-12-20(13-11-19)24(31)29-23-9-3-2-8-22(23)27/h3-12,14,16,23,29H,2,13,15,17,27H2,1H3,(H,30,32)(H,31,33);2-3,6-13,16-18H,4-5,14-15,27H2,1H3,(H,29,31)(H,30,32)/t23-,26-;18-/m00/s1.
What are the key properties of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate has a molecular weight of 904.09 g/mol, XLogP of 9.15, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 158722549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).