(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide

C17H35N5O3 — CID 170038657

IUPAC(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
SMILESCCN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C17H35N5O3/c1-7-19-13(11(2)3)15(24)21-12(9-8-10-20-16(18)25)14(23)22-17(4,5)6/h11-13,19H,7-10H2,1-6H3,(H,21,24)(H,22,23)(H3,18,20,25)/t12-,13-/m0/s1
InChIKeyBPNINOASDYLYPZ-STQMWFEESA-N
MW357.50 g/mol
LogP0.47
Rot. Bonds10

About (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide

(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide (PubChem CID 170038657) has the molecular formula C17H35N5O3 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
PubChem CID170038657
Molecular FormulaC17H35N5O3
Molecular Weight357.50 g/mol
Exact Mass357.27
IUPAC Name(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
SMILESCCN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C17H35N5O3/c1-7-19-13(11(2)3)15(24)21-12(9-8-10-20-16(18)25)14(23)22-17(4,5)6/h11-13,19H,7-10H2,1-6H3,(H,21,24)(H,22,23)(H3,18,20,25)/t12-,13-/m0/s1
InChIKeyBPNINOASDYLYPZ-STQMWFEESA-N
XLogP0.47
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
CID 170093925
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
CID 146434367
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353
N-[1-(carbamoylamino)-5-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 178033897
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide (CID 170038657) is (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide is CCN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide?
The InChIKey is BPNINOASDYLYPZ-STQMWFEESA-N. The full InChI is InChI=1S/C17H35N5O3/c1-7-19-13(11(2)3)15(24)21-12(9-8-10-20-16(18)25)14(23)22-17(4,5)6/h11-13,19H,7-10H2,1-6H3,(H,21,24)(H,22,23)(H3,18,20,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide?
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide has a molecular weight of 357.50 g/mol, XLogP of 0.47, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 170038657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).