(2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde

C49H55BrN6O6 — CID 159618628

IUPAC(2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde
SMILESC#CC(C)Oc1cc(Br)ccc1C=O.CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)O[C@@H](C)c1cnccc1-2.CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)O[C@H](C)c1cnccc1-2
InChIInChI=1S/2C19H23N3O2.C11H9BrO2/c2*1-11(2)8-17(20)19(23)22-13-4-5-15-14-6-7-21-10-16(14)12(3)24-18(15)9-13;1-3-8(2)14-11-6-10(12)5-4-9(11)7-13/h2*4-7,9-12,17H,8,20H2,1-3H3,(H,22,23);1,4-8H,2H3/t12-,17+;12-,17-;/m10./s1
InChIKeyMNPKNQRDCYGNCF-HQSYFUSASA-N
MW903.92 g/mol
LogP9.69
Rot. Bonds11

About (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde

(2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde (PubChem CID 159618628) has the molecular formula C49H55BrN6O6 and a molecular weight of 903.92 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde
PubChem CID159618628
Molecular FormulaC49H55BrN6O6
Molecular Weight903.92 g/mol
Exact Mass902.34
IUPAC Name(2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde
SMILESC#CC(C)Oc1cc(Br)ccc1C=O.CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)O[C@@H](C)c1cnccc1-2.CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)O[C@H](C)c1cnccc1-2
InChIInChI=1S/2C19H23N3O2.C11H9BrO2/c2*1-11(2)8-17(20)19(23)22-13-4-5-15-14-6-7-21-10-16(14)12(3)24-18(15)9-13;1-3-8(2)14-11-6-10(12)5-4-9(11)7-13/h2*4-7,9-12,17H,8,20H2,1-3H3,(H,22,23);1,4-8H,2H3/t12-,17+;12-,17-;/m10./s1
InChIKeyMNPKNQRDCYGNCF-HQSYFUSASA-N
XLogP9.69
TPSA180.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.92
LogP ≤ 59.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde with MolForge

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Related Compounds

(2R)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2R)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide
CID 157233301
2-amino-4-methyl-N-(5-methyl-5H-chromeno[3,4-c]pyridin-8-yl)pentanamide
CID 90357036
(2R)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylpentanamide
CID 104903779
(2S)-2-amino-4-methyl-N-quinoxalin-6-ylpentanamide
CID 61179769
2-amino-4-methyl-N-[4-(1,3-oxazol-5-yl)-3-(trifluoromethoxy)phenyl]pentanamide
CID 121363401
(2S)-2-amino-4-methyl-N-quinolin-6-ylpentanamide
CID 14310136
(2S)-2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methylpentanamide
CID 61155842
(2R)-2-amino-N-[3-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-4-methylpentanamide
CID 165404602
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
2-amino-N-(3-hydroxy-4-methoxyphenyl)-4-methylpentanamide
CID 43710840
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416
2-amino-N-(1H-indazol-5-yl)-4-methylpentanamide
CID 43704662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde?
The IUPAC name of (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde (CID 159618628) is (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde is C#CC(C)Oc1cc(Br)ccc1C=O.CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)O[C@@H](C)c1cnccc1-2.CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)O[C@H](C)c1cnccc1-2.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde?
The InChIKey is MNPKNQRDCYGNCF-HQSYFUSASA-N. The full InChI is InChI=1S/2C19H23N3O2.C11H9BrO2/c2*1-11(2)8-17(20)19(23)22-13-4-5-15-14-6-7-21-10-16(14)12(3)24-18(15)9-13;1-3-8(2)14-11-6-10(12)5-4-9(11)7-13/h2*4-7,9-12,17H,8,20H2,1-3H3,(H,22,23);1,4-8H,2H3/t12-,17+;12-,17-;/m10./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde?
(2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde has a molecular weight of 903.92 g/mol, XLogP of 9.69, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[(5R)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;(2S)-2-amino-4-methyl-N-[(5S)-5-methyl-5H-chromeno[3,4-c]pyridin-8-yl]pentanamide;4-bromo-2-but-3-yn-2-yloxybenzaldehyde is sourced from PubChem (CID 159618628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).