N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide

C20H28N6O3 — CID 171913339

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)NC[C@@H]1CC[C@H](CC(=O)NCc2ncc[nH]2)N1CC1CC1
InChIInChI=1S/C20H28N6O3/c1-13-19(29-12-25-13)20(28)24-9-16-5-4-15(26(16)11-14-2-3-14)8-18(27)23-10-17-21-6-7-22-17/h6-7,12,14-16H,2-5,8-11H2,1H3,(H,21,22)(H,23,27)(H,24,28)/t15-,16+/m1/s1
InChIKeyMKQHXZWRDAOYCT-CVEARBPZSA-N
MW400.48 g/mol
LogP1.39
Rot. Bonds9

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 171913339) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID171913339
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)NC[C@@H]1CC[C@H](CC(=O)NCc2ncc[nH]2)N1CC1CC1
InChIInChI=1S/C20H28N6O3/c1-13-19(29-12-25-13)20(28)24-9-16-5-4-15(26(16)11-14-2-3-14)8-18(27)23-10-17-21-6-7-22-17/h6-7,12,14-16H,2-5,8-11H2,1H3,(H,21,22)(H,23,27)(H,24,28)/t15-,16+/m1/s1
InChIKeyMKQHXZWRDAOYCT-CVEARBPZSA-N
XLogP1.39
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 166619412
4-methyl-N-[[(2S,5R)-1-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 171389277
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(4-methyl-2-pyridinyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 171386741
N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 171913952
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide
CID 166617682
N-(azetidin-3-ylmethyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 127017043
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methylpropylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 170512213
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)acetamide
CID 166620051
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 171389752
2-(ethylamino)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64529772
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide
CID 166618901
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 171388558

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 171913339) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1ncoc1C(=O)NC[C@@H]1CC[C@H](CC(=O)NCc2ncc[nH]2)N1CC1CC1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is MKQHXZWRDAOYCT-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13-19(29-12-25-13)20(28)24-9-16-5-4-15(26(16)11-14-2-3-14)8-18(27)23-10-17-21-6-7-22-17/h6-7,12,14-16H,2-5,8-11H2,1H3,(H,21,22)(H,23,27)(H,24,28)/t15-,16+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 171913339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).