methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate

C25H42ClN5O3 — CID 25131987

IUPACmethyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N(C)CCN(CCCNC(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C25H42ClN5O3/c1-27-19-22(17-20-9-5-4-6-10-20)29-24(32)30(2)15-16-31(14-8-13-28-25(33)34-3)23-12-7-11-21(26)18-23/h7,11-12,18,20,22,27H,4-6,8-10,13-17,19H2,1-3H3,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyKCOSBZWCBJXMJQ-QFIPXVFZSA-N
MW496.10 g/mol
LogP4.09
Rot. Bonds13

About methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate

methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate (PubChem CID 25131987) has the molecular formula C25H42ClN5O3 and a molecular weight of 496.10 g/mol. Its IUPAC name is methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate
PubChem CID25131987
Molecular FormulaC25H42ClN5O3
Molecular Weight496.10 g/mol
Exact Mass495.30
IUPAC Namemethyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N(C)CCN(CCCNC(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C25H42ClN5O3/c1-27-19-22(17-20-9-5-4-6-10-20)29-24(32)30(2)15-16-31(14-8-13-28-25(33)34-3)23-12-7-11-21(26)18-23/h7,11-12,18,20,22,27H,4-6,8-10,13-17,19H2,1-3H3,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyKCOSBZWCBJXMJQ-QFIPXVFZSA-N
XLogP4.09
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.10
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[3-chloro-N-[2-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate
CID 66704405
methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 46225011
[(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68603515
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid
CID 69190549
methyl N-[2-[(R)-(5-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 46224857
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
CID 59378372
[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 59411496
methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate
CID 59201481
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 87303795
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68711946

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate (CID 25131987) is methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N(C)CCN(CCCNC(=O)OC)c1cccc(Cl)c1.
What is the InChIKey of methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate?
The InChIKey is KCOSBZWCBJXMJQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H42ClN5O3/c1-27-19-22(17-20-9-5-4-6-10-20)29-24(32)30(2)15-16-31(14-8-13-28-25(33)34-3)23-12-7-11-21(26)18-23/h7,11-12,18,20,22,27H,4-6,8-10,13-17,19H2,1-3H3,(H,28,33)(H,29,32)/t22-/m0/s1.
What are the key properties of methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate?
methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate has a molecular weight of 496.10 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate is sourced from PubChem (CID 25131987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).