(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide

C18H40N6O2 — CID 101373817

IUPAC(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide
SMILESCC(C)[C@H](NCCN)C(=O)NCCCCNC(=O)[C@@H](NCCN)C(C)C
InChIInChI=1S/C18H40N6O2/c1-13(2)15(21-11-7-19)17(25)23-9-5-6-10-24-18(26)16(14(3)4)22-12-8-20/h13-16,21-22H,5-12,19-20H2,1-4H3,(H,23,25)(H,24,26)/t15-,16-/m0/s1
InChIKeyDLNNBTHDPFEUNA-HOTGVXAUSA-N
MW372.56 g/mol
LogP-0.86
Rot. Bonds15

About (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide

(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide (PubChem CID 101373817) has the molecular formula C18H40N6O2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide
PubChem CID101373817
Molecular FormulaC18H40N6O2
Molecular Weight372.56 g/mol
Exact Mass372.32
IUPAC Name(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide
SMILESCC(C)[C@H](NCCN)C(=O)NCCCCNC(=O)[C@@H](NCCN)C(C)C
InChIInChI=1S/C18H40N6O2/c1-13(2)15(21-11-7-19)17(25)23-9-5-6-10-24-18(26)16(14(3)4)22-12-8-20/h13-16,21-22H,5-12,19-20H2,1-4H3,(H,23,25)(H,24,26)/t15-,16-/m0/s1
InChIKeyDLNNBTHDPFEUNA-HOTGVXAUSA-N
XLogP-0.86
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-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

(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
CID 65229477
N-(7-aminoheptyl)-2-methylpropanamide
CID 89281092
(2S)-2-(3-aminopropylamino)-3-methylbutanamide;hydrochloride
CID 171647987
2-(carbamoylamino)-N-(4-hydroxybutyl)-3-methylbutanamide
CID 106843387
4-amino-N-(3-aminopropyl)-2-methylbutanamide
CID 80543775
N-(3-aminopropyl)-3-hydroxy-2-methylpropanamide
CID 168915503
carbamoyl 2-[7-[(1-carbamoyloxy-3-methyl-1-oxobutan-2-yl)amino]heptylamino]-3-methylbutanoate
CID 123513496
(2S)-N-(4-hydroxybutyl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
CID 126822721
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
N-(3-aminopropyl)-2-methylpropanamide;hydrochloride
CID 71757297
(2S)-N-(5-aminopentyl)-3-methoxy-2-methylpropanamide
CID 170069625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide (CID 101373817) is (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide is CC(C)[C@H](NCCN)C(=O)NCCCCNC(=O)[C@@H](NCCN)C(C)C.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide?
The InChIKey is DLNNBTHDPFEUNA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H40N6O2/c1-13(2)15(21-11-7-19)17(25)23-9-5-6-10-24-18(26)16(14(3)4)22-12-8-20/h13-16,21-22H,5-12,19-20H2,1-4H3,(H,23,25)(H,24,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide?
(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide has a molecular weight of 372.56 g/mol, XLogP of -0.86, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 101373817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).