(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide

C18H36N4O3 — CID 149486153

IUPAC(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
SMILESCC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C
InChIInChI=1S/C18H36N4O3/c1-11(2)14(22-18(5,6)7)16(24)21-13(15(23)12(3)4)9-8-10-20-17(19)25/h11-14,22H,8-10H2,1-7H3,(H,21,24)(H3,19,20,25)/t13-,14-/m0/s1
InChIKeyZEEYKLLMCWWVEH-KBPBESRZSA-N
MW356.51 g/mol
LogP1.56
Rot. Bonds10

About (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide

(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide (PubChem CID 149486153) has the molecular formula C18H36N4O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
PubChem CID149486153
Molecular FormulaC18H36N4O3
Molecular Weight356.51 g/mol
Exact Mass356.28
IUPAC Name(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
SMILESCC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C
InChIInChI=1S/C18H36N4O3/c1-11(2)14(22-18(5,6)7)16(24)21-13(15(23)12(3)4)9-8-10-20-17(19)25/h11-14,22H,8-10H2,1-7H3,(H,21,24)(H3,19,20,25)/t13-,14-/m0/s1
InChIKeyZEEYKLLMCWWVEH-KBPBESRZSA-N
XLogP1.56
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-[[(2S)-2-(methylsulfanylamino)-3-(propan-2-ylamino)propanoyl]amino]butanamide
CID 155453295
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
CID 129103746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide (CID 149486153) is (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide is CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C.
What is the InChIKey of (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?
The InChIKey is ZEEYKLLMCWWVEH-KBPBESRZSA-N. The full InChI is InChI=1S/C18H36N4O3/c1-11(2)14(22-18(5,6)7)16(24)21-13(15(23)12(3)4)9-8-10-20-17(19)25/h11-14,22H,8-10H2,1-7H3,(H,21,24)(H3,19,20,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide has a molecular weight of 356.51 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide is sourced from PubChem (CID 149486153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).