N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C24H42N6O2 — CID 71001983

IUPACN-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCCN(CCc1cnc[nH]1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C24H42N6O2/c1-4-29(14-12-20-15-26-17-27-20)16-21-11-8-13-30(21)24(32)22(19-9-6-5-7-10-19)28-23(31)18(2)25-3/h15,17-19,21-22,25H,4-14,16H2,1-3H3,(H,26,27)(H,28,31)/t18?,21-,22-/m0/s1
InChIKeyAQRYLGFGAZNKKG-VRJTXETASA-N
MW446.64 g/mol
LogP1.94
Rot. Bonds11

About N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 71001983) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID71001983
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCCN(CCc1cnc[nH]1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C24H42N6O2/c1-4-29(14-12-20-15-26-17-27-20)16-21-11-8-13-30(21)24(32)22(19-9-6-5-7-10-19)28-23(31)18(2)25-3/h15,17-19,21-22,25H,4-14,16H2,1-3H3,(H,26,27)(H,28,31)/t18?,21-,22-/m0/s1
InChIKeyAQRYLGFGAZNKKG-VRJTXETASA-N
XLogP1.94
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 71001983) is N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CCN(CCc1cnc[nH]1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(C)NC)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is AQRYLGFGAZNKKG-VRJTXETASA-N. The full InChI is InChI=1S/C24H42N6O2/c1-4-29(14-12-20-15-26-17-27-20)16-21-11-8-13-30(21)24(32)22(19-9-6-5-7-10-19)28-23(31)18(2)25-3/h15,17-19,21-22,25H,4-14,16H2,1-3H3,(H,26,27)(H,28,31)/t18?,21-,22-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 446.64 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 71001983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).