(2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide

C20H39N3O5 — CID 54477212

IUPAC(2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide
SMILES[2H]C(CC(C)O)[C@](C=O)(C(=O)CN(C)C(=O)[C@@H](NC)[C@@H](C)CC)N(C)CC(C)O
InChIInChI=1S/C20H39N3O5/c1-8-14(2)18(21-5)19(28)22(6)12-17(27)20(13-24,10-9-15(3)25)23(7)11-16(4)26/h13-16,18,21,25-26H,8-12H2,1-7H3/t14-,15?,16?,18-,20-/m0/s1/i10D/t10?,14-,15?,16?,18-,20-
InChIKeySZTYCIAJODCUGM-BABYPOCPSA-N
MW402.55 g/mol
LogP0.06
Rot. Bonds14

About (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide

(2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide (PubChem CID 54477212) has the molecular formula C20H39N3O5 and a molecular weight of 402.55 g/mol. Its IUPAC name is (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide
PubChem CID54477212
Molecular FormulaC20H39N3O5
Molecular Weight402.55 g/mol
Exact Mass402.30
IUPAC Name(2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide
SMILES[2H]C(CC(C)O)[C@](C=O)(C(=O)CN(C)C(=O)[C@@H](NC)[C@@H](C)CC)N(C)CC(C)O
InChIInChI=1S/C20H39N3O5/c1-8-14(2)18(21-5)19(28)22(6)12-17(27)20(13-24,10-9-15(3)25)23(7)11-16(4)26/h13-16,18,21,25-26H,8-12H2,1-7H3/t14-,15?,16?,18-,20-/m0/s1/i10D/t10?,14-,15?,16?,18-,20-
InChIKeySZTYCIAJODCUGM-BABYPOCPSA-N
XLogP0.06
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-N-ethyl-N,3-dimethyl-2-(methylamino)pentanamide
CID 89069924
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
methyl 2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]acetate
CID 59926474
2-ethoxy-N-(3-hydroxybutyl)-N-methylpropanamide
CID 111695628
N,3-dimethyl-2-(methylamino)-N-[2-oxo-2-(2-oxoethylamino)ethyl]pentanamide;1-ethyl-2-propan-2-yloxybenzene;N-methylpropan-1-amine;toluene
CID 143168437
3-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 60989657
5,5-dihydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]pentanoic acid
CID 154964460
(2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide
CID 155088912
ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate
CID 55003873
methyl 2-[[3-(ethylamino)-2-methylpropanoyl]-methylamino]acetate
CID 62853991
[(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium
CID 54156683
2-acetamido-N-(2-hydroxypropyl)-N,3-dimethylbutanamide
CID 62334399

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide?
The IUPAC name of (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide (CID 54477212) is (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide is [2H]C(CC(C)O)[C@](C=O)(C(=O)CN(C)C(=O)[C@@H](NC)[C@@H](C)CC)N(C)CC(C)O.
What is the InChIKey of (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide?
The InChIKey is SZTYCIAJODCUGM-BABYPOCPSA-N. The full InChI is InChI=1S/C20H39N3O5/c1-8-14(2)18(21-5)19(28)22(6)12-17(27)20(13-24,10-9-15(3)25)23(7)11-16(4)26/h13-16,18,21,25-26H,8-12H2,1-7H3/t14-,15?,16?,18-,20-/m0/s1/i10D/t10?,14-,15?,16?,18-,20-.
What are the key properties of (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide?
(2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide has a molecular weight of 402.55 g/mol, XLogP of 0.06, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3S)-4-deuterio-3-formyl-6-hydroxy-3-[2-hydroxypropyl(methyl)amino]-2-oxoheptyl]-N,3-dimethyl-2-(methylamino)pentanamide is sourced from PubChem (CID 54477212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).