(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide

C28H37N3O3 — CID 118473422

IUPAC(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)C1CC[C@@H](N)C1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H37N3O3/c1-19(30-28(32)22-4-7-23(29)16-22)21-5-10-26(11-6-21)34-27-14-15-31(17-27)24-8-12-25(13-9-24)33-18-20-2-3-20/h5-6,8-13,19-20,22-23,27H,2-4,7,14-18,29H2,1H3,(H,30,32)/t19-,22?,23+,27+/m0/s1
InChIKeyKSYLJFSCSLWKNN-KSXGGFLYSA-N
MW463.62 g/mol
LogP4.44
Rot. Bonds9

About (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide

(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide (PubChem CID 118473422) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide
PubChem CID118473422
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)C1CC[C@@H](N)C1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H37N3O3/c1-19(30-28(32)22-4-7-23(29)16-22)21-5-10-26(11-6-21)34-27-14-15-31(17-27)24-8-12-25(13-9-24)33-18-20-2-3-20/h5-6,8-13,19-20,22-23,27H,2-4,7,14-18,29H2,1H3,(H,30,32)/t19-,22?,23+,27+/m0/s1
InChIKeyKSYLJFSCSLWKNN-KSXGGFLYSA-N
XLogP4.44
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid
CID 118461334
(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 118473455
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118473229
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 147675125
3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea
CID 118473253
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methoxycyclobutane-1-carboxamide
CID 123211751
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473437
N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-3-methoxycyclobutane-1-carboxamide
CID 123286247
N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide
CID 90315502
N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668621
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]oxolane-3-carboxamide
CID 123577661

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide?
The IUPAC name of (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide (CID 118473422) is (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide is C[C@H](NC(=O)C1CC[C@@H](N)C1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide?
The InChIKey is KSYLJFSCSLWKNN-KSXGGFLYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-19(30-28(32)22-4-7-23(29)16-22)21-5-10-26(11-6-21)34-27-14-15-31(17-27)24-8-12-25(13-9-24)33-18-20-2-3-20/h5-6,8-13,19-20,22-23,27H,2-4,7,14-18,29H2,1H3,(H,30,32)/t19-,22?,23+,27+/m0/s1.
What are the key properties of (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide?
(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 118473422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).