(3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide

C28H35N5O3 — CID 153286693

IUPAC(3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
SMILESCc1nc(N)ccc1CNC(=O)[C@@H](C)C(CCc1ccccc1)(NCCc1cccc(O)c1)C(N)=O
InChIInChI=1S/C28H35N5O3/c1-19(26(35)31-18-23-11-12-25(29)33-20(23)2)28(27(30)36,15-13-21-7-4-3-5-8-21)32-16-14-22-9-6-10-24(34)17-22/h3-12,17,19,32,34H,13-16,18H2,1-2H3,(H2,29,33)(H2,30,36)(H,31,35)/t19-,28?/m1/s1
InChIKeyUWAFFCJHIAARKJ-OJQMSQGESA-N
MW489.62 g/mol
LogP2.62
Rot. Bonds12

About (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide

(3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide (PubChem CID 153286693) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide.

Molecular Properties

Compound Name(3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
PubChem CID153286693
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name(3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
SMILESCc1nc(N)ccc1CNC(=O)[C@@H](C)C(CCc1ccccc1)(NCCc1cccc(O)c1)C(N)=O
InChIInChI=1S/C28H35N5O3/c1-19(26(35)31-18-23-11-12-25(29)33-20(23)2)28(27(30)36,15-13-21-7-4-3-5-8-21)32-16-14-22-9-6-10-24(34)17-22/h3-12,17,19,32,34H,13-16,18H2,1-2H3,(H2,29,33)(H2,30,36)(H,31,35)/t19-,28?/m1/s1
InChIKeyUWAFFCJHIAARKJ-OJQMSQGESA-N
XLogP2.62
TPSA143.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[2-[3-(3-hydroxyphenyl)propylamino]acetyl]amino]propanamide
CID 156851544
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153287005
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
CID 153286744
[1-[[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175130377
2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 175126384
(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide
CID 166752536
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 153286987
2-(3-hydroxyphenyl)-4-pyridin-4-yl-2-(2-pyridin-4-ylethylamino)butanamide
CID 142792292
3-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
CID 115621741
3-[2-[2-(2-methylphenyl)ethylamino]ethyl]phenol
CID 21152964
N-[2-(3-hydroxyphenyl)ethyl]-6-methylpyridine-2-carboxamide
CID 110483053
tri(propan-2-yl)silyl N-[2-(3-hydroxyphenyl)ethyl]carbamate
CID 10640703

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?
The IUPAC name of (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide (CID 153286693) is (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide.
What is the SMILES notation for (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?
The canonical SMILES for (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide is Cc1nc(N)ccc1CNC(=O)[C@@H](C)C(CCc1ccccc1)(NCCc1cccc(O)c1)C(N)=O.
What is the InChIKey of (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?
The InChIKey is UWAFFCJHIAARKJ-OJQMSQGESA-N. The full InChI is InChI=1S/C28H35N5O3/c1-19(26(35)31-18-23-11-12-25(29)33-20(23)2)28(27(30)36,15-13-21-7-4-3-5-8-21)32-16-14-22-9-6-10-24(34)17-22/h3-12,17,19,32,34H,13-16,18H2,1-2H3,(H2,29,33)(H2,30,36)(H,31,35)/t19-,28?/m1/s1.
What are the key properties of (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?
(3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide has a molecular weight of 489.62 g/mol, XLogP of 2.62, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide is sourced from PubChem (CID 153286693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).