N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide

C27H34FN3O4 — CID 129031204

IUPACN-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCOCC1CCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)ccc1F
InChIInChI=1S/C27H34FN3O4/c1-35-17-21-8-5-13-31(21)27(34)22-15-19(9-12-23(22)28)26(33)30-24(14-18-6-3-2-4-7-18)25(32)16-29-20-10-11-20/h2-4,6-7,9,12,15,20-21,24-25,29,32H,5,8,10-11,13-14,16-17H2,1H3,(H,30,33)/t21?,24-,25+/m0/s1
InChIKeyKUBPNTCCMFGRBO-DYCCLRLQSA-N
MW483.58 g/mol
LogP2.53
Rot. Bonds11

About N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 129031204) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
PubChem CID129031204
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC NameN-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCOCC1CCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)ccc1F
InChIInChI=1S/C27H34FN3O4/c1-35-17-21-8-5-13-31(21)27(34)22-15-19(9-12-23(22)28)26(33)30-24(14-18-6-3-2-4-7-18)25(32)16-29-20-10-11-20/h2-4,6-7,9,12,15,20-21,24-25,29,32H,5,8,10-11,13-14,16-17H2,1H3,(H,30,33)/t21?,24-,25+/m0/s1
InChIKeyKUBPNTCCMFGRBO-DYCCLRLQSA-N
XLogP2.53
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide (CID 129031204) is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide is COCC1CCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)ccc1F.
What is the InChIKey of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is KUBPNTCCMFGRBO-DYCCLRLQSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-35-17-21-8-5-13-31(21)27(34)22-15-19(9-12-23(22)28)26(33)30-24(14-18-6-3-2-4-7-18)25(32)16-29-20-10-11-20/h2-4,6-7,9,12,15,20-21,24-25,29,32H,5,8,10-11,13-14,16-17H2,1H3,(H,30,33)/t21?,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 483.58 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 129031204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).