(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide

C23H41N5O3 — CID 22860222

IUPAC(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H41N5O3/c1-3-5-15-30-22(31-16-6-4-2)20(13-10-14-27-23(25)26)28-21(29)19(24)17-18-11-8-7-9-12-18/h7-9,11-12,19-20,22H,3-6,10,13-17,24H2,1-2H3,(H,28,29)(H4,25,26,27)/t19-,20-/m0/s1
InChIKeyKSDQFTSQOOOKOI-PMACEKPBSA-N
MW435.61 g/mol
LogP2.05
Rot. Bonds17

About (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide (PubChem CID 22860222) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide
PubChem CID22860222
Molecular FormulaC23H41N5O3
Molecular Weight435.61 g/mol
Exact Mass435.32
IUPAC Name(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H41N5O3/c1-3-5-15-30-22(31-16-6-4-2)20(13-10-14-27-23(25)26)28-21(29)19(24)17-18-11-8-7-9-12-18/h7-9,11-12,19-20,22H,3-6,10,13-17,24H2,1-2H3,(H,28,29)(H4,25,26,27)/t19-,20-/m0/s1
InChIKeyKSDQFTSQOOOKOI-PMACEKPBSA-N
XLogP2.05
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide 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

(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride
CID 22860224
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10415062
(2R)-2-amino-N-[2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
CID 88599369
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529580
ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 21155720
(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide
CID 87695707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide (CID 22860222) is (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide is CCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide?
The InChIKey is KSDQFTSQOOOKOI-PMACEKPBSA-N. The full InChI is InChI=1S/C23H41N5O3/c1-3-5-15-30-22(31-16-6-4-2)20(13-10-14-27-23(25)26)28-21(29)19(24)17-18-11-8-7-9-12-18/h7-9,11-12,19-20,22H,3-6,10,13-17,24H2,1-2H3,(H,28,29)(H4,25,26,27)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide has a molecular weight of 435.61 g/mol, XLogP of 2.05, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 22860222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).