N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide

C21H32N4O3 — CID 171389752

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](CNC(=O)c2ccc[nH]2)N1CC1CC1)NC1CCOCC1
InChIInChI=1S/C21H32N4O3/c26-20(24-16-7-10-28-11-8-16)12-17-5-6-18(25(17)14-15-3-4-15)13-23-21(27)19-2-1-9-22-19/h1-2,9,15-18,22H,3-8,10-14H2,(H,23,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyMAJVOYUFUBFWAL-MSOLQXFVSA-N
MW388.51 g/mol
LogP1.67
Rot. Bonds8

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 171389752) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID171389752
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](CNC(=O)c2ccc[nH]2)N1CC1CC1)NC1CCOCC1
InChIInChI=1S/C21H32N4O3/c26-20(24-16-7-10-28-11-8-16)12-17-5-6-18(25(17)14-15-3-4-15)13-23-21(27)19-2-1-9-22-19/h1-2,9,15-18,22H,3-8,10-14H2,(H,23,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyMAJVOYUFUBFWAL-MSOLQXFVSA-N
XLogP1.67
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (CID 171389752) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is O=C(C[C@H]1CC[C@@H](CNC(=O)c2ccc[nH]2)N1CC1CC1)NC1CCOCC1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is MAJVOYUFUBFWAL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H32N4O3/c26-20(24-16-7-10-28-11-8-16)12-17-5-6-18(25(17)14-15-3-4-15)13-23-21(27)19-2-1-9-22-19/h1-2,9,15-18,22H,3-8,10-14H2,(H,23,27)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 171389752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).