N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide

C20H33N5O2S — CID 87309996

IUPACN-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CCCC1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H33N5O2S/c1-2-25-10-6-9-17(25)19(27)24-16(11-14-7-4-3-5-8-14)18(26)22-12-15-13-23-20(21)28-15/h13-14,16-17H,2-12H2,1H3,(H2,21,23)(H,22,26)(H,24,27)/t16-,17?/m0/s1
InChIKeyXCDMCSHRRGPNSV-BHWOMJMDSA-N
MW407.58 g/mol
LogP2.28
Rot. Bonds8

About N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide

N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 87309996) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide
PubChem CID87309996
Molecular FormulaC20H33N5O2S
Molecular Weight407.58 g/mol
Exact Mass407.24
IUPAC NameN-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CCCC1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H33N5O2S/c1-2-25-10-6-9-17(25)19(27)24-16(11-14-7-4-3-5-8-14)18(26)22-12-15-13-23-20(21)28-15/h13-14,16-17H,2-12H2,1H3,(H2,21,23)(H,22,26)(H,24,27)/t16-,17?/m0/s1
InChIKeyXCDMCSHRRGPNSV-BHWOMJMDSA-N
XLogP2.28
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide (CID 87309996) is N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide is CCN1CCCC1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1.
What is the InChIKey of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide?
The InChIKey is XCDMCSHRRGPNSV-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-2-25-10-6-9-17(25)19(27)24-16(11-14-7-4-3-5-8-14)18(26)22-12-15-13-23-20(21)28-15/h13-14,16-17H,2-12H2,1H3,(H2,21,23)(H,22,26)(H,24,27)/t16-,17?/m0/s1.
What are the key properties of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide?
N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87309996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).