(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide

C33H45FN2O4 — CID 158160498

IUPAC(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide
SMILESCC(=O)[C@H](CC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC[C@@H](C)Oc1ccccc1CCCN)C1CC1)Cc1ccc(F)cc1
InChIInChI=1S/C33H45FN2O4/c1-22(40-32-10-6-5-8-27(32)9-7-19-35)11-18-30(26-14-15-26)33(39)36(4)23(2)31(38)21-28(24(3)37)20-25-12-16-29(34)17-13-25/h5-6,8,10,12-13,16-17,22-23,26,28,30H,7,9,11,14-15,18-21,35H2,1-4H3/t22-,23-,28+,30+/m1/s1
InChIKeyITFIFIKMIYOKEG-DIYWSELISA-N
MW552.73 g/mol
LogP5.54
Rot. Bonds17

About (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide

(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide (PubChem CID 158160498) has the molecular formula C33H45FN2O4 and a molecular weight of 552.73 g/mol. Its IUPAC name is (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide.

Molecular Properties

Compound Name(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide
PubChem CID158160498
Molecular FormulaC33H45FN2O4
Molecular Weight552.73 g/mol
Exact Mass552.34
IUPAC Name(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide
SMILESCC(=O)[C@H](CC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC[C@@H](C)Oc1ccccc1CCCN)C1CC1)Cc1ccc(F)cc1
InChIInChI=1S/C33H45FN2O4/c1-22(40-32-10-6-5-8-27(32)9-7-19-35)11-18-30(26-14-15-26)33(39)36(4)23(2)31(38)21-28(24(3)37)20-25-12-16-29(34)17-13-25/h5-6,8,10,12-13,16-17,22-23,26,28,30H,7,9,11,14-15,18-21,35H2,1-4H3/t22-,23-,28+,30+/m1/s1
InChIKeyITFIFIKMIYOKEG-DIYWSELISA-N
XLogP5.54
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 58526005
(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 158160497
2-[[2-[2-[2-(3-aminopropyl)-5-fluorophenoxy]ethylamino]-2-cyclopropylacetyl]-methylamino]-N-ethylpropanamide
CID 123292467
N-[3-[2-(1-aminopropan-2-yloxy)phenyl]-2-hydroxypropyl]-2-[[2-[2-cyclopropylpropanoyl(methyl)amino]acetyl]amino]-3-(4-fluorophenyl)propanamide
CID 123866244
(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide
CID 70985323
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride
CID 161285935
2-(2-propan-2-yloxyphenyl)ethanamine
CID 22379502
N-[(1S)-2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42460409
N-[2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45179660
N-(1-aminopropan-2-yl)-N-methyl-2-(2-propan-2-yloxyphenyl)acetamide
CID 119582125
4-[2-(hydroxymethyl)phenoxy]pentan-2-one
CID 64697349
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide?
The IUPAC name of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide (CID 158160498) is (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide.
What is the SMILES notation for (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide?
The canonical SMILES for (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide is CC(=O)[C@H](CC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC[C@@H](C)Oc1ccccc1CCCN)C1CC1)Cc1ccc(F)cc1.
What is the InChIKey of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide?
The InChIKey is ITFIFIKMIYOKEG-DIYWSELISA-N. The full InChI is InChI=1S/C33H45FN2O4/c1-22(40-32-10-6-5-8-27(32)9-7-19-35)11-18-30(26-14-15-26)33(39)36(4)23(2)31(38)21-28(24(3)37)20-25-12-16-29(34)17-13-25/h5-6,8,10,12-13,16-17,22-23,26,28,30H,7,9,11,14-15,18-21,35H2,1-4H3/t22-,23-,28+,30+/m1/s1.
What are the key properties of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide?
(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide has a molecular weight of 552.73 g/mol, XLogP of 5.54, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide is sourced from PubChem (CID 158160498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).