(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide

C18H35N5O5 — CID 174192697

IUPAC(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
SMILESCCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN)C(C)C
InChIInChI=1S/C18H35N5O5/c1-4-14(24)13(6-5-9-21-18(20)27)22-17(26)16(12(2)3)23-15(25)7-10-28-11-8-19/h12-13,16H,4-11,19H2,1-3H3,(H,22,26)(H,23,25)(H3,20,21,27)/t13-,16-/m0/s1
InChIKeyBEKIAIRJHNDAHN-BBRMVZONSA-N
MW401.51 g/mol
LogP-0.60
Rot. Bonds15

About (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide

(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide (PubChem CID 174192697) has the molecular formula C18H35N5O5 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
PubChem CID174192697
Molecular FormulaC18H35N5O5
Molecular Weight401.51 g/mol
Exact Mass401.26
IUPAC Name(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
SMILESCCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN)C(C)C
InChIInChI=1S/C18H35N5O5/c1-4-14(24)13(6-5-9-21-18(20)27)22-17(26)16(12(2)3)23-15(25)7-10-28-11-8-19/h12-13,16H,4-11,19H2,1-3H3,(H,22,26)(H,23,25)(H3,20,21,27)/t13-,16-/m0/s1
InChIKeyBEKIAIRJHNDAHN-BBRMVZONSA-N
XLogP-0.60
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
CID 169185203
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-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
2-acetamido-6-amino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide;ethane
CID 168924871
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 154803604
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 142800854
N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167238
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
CID 144656165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide (CID 174192697) is (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide is CCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN)C(C)C.
What is the InChIKey of (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide?
The InChIKey is BEKIAIRJHNDAHN-BBRMVZONSA-N. The full InChI is InChI=1S/C18H35N5O5/c1-4-14(24)13(6-5-9-21-18(20)27)22-17(26)16(12(2)3)23-15(25)7-10-28-11-8-19/h12-13,16H,4-11,19H2,1-3H3,(H,22,26)(H,23,25)(H3,20,21,27)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide?
(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide has a molecular weight of 401.51 g/mol, XLogP of -0.60, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide is sourced from PubChem (CID 174192697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).