N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide

C32H61N5O4 — CID 89066505

IUPACN-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
SMILESC=CNCC(N)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(C)C)C(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C32H61N5O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-29(39)37-30(24(3)4)32(41)36-28(22-27(33)23-34-8-2)31(40)35-25(5)26(6)38/h8,24-25,27-28,30,34H,2,7,9-23,33H2,1,3-6H3,(H,35,40)(H,36,41)(H,37,39)/t25-,27?,28-,30-/m0/s1
InChIKeyIYDGINLKUXEZEY-WSXQBOPPSA-N
MW579.87 g/mol
LogP4.64
Rot. Bonds26

About N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide (PubChem CID 89066505) has the molecular formula C32H61N5O4 and a molecular weight of 579.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
PubChem CID89066505
Molecular FormulaC32H61N5O4
Molecular Weight579.87 g/mol
Exact Mass579.47
IUPAC NameN-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
SMILESC=CNCC(N)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(C)C)C(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C32H61N5O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-29(39)37-30(24(3)4)32(41)36-28(22-27(33)23-34-8-2)31(40)35-25(5)26(6)38/h8,24-25,27-28,30,34H,2,7,9-23,33H2,1,3-6H3,(H,35,40)(H,36,41)(H,37,39)/t25-,27?,28-,30-/m0/s1
InChIKeyIYDGINLKUXEZEY-WSXQBOPPSA-N
XLogP4.64
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.87
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide (CID 89066505) is N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide is C=CNCC(N)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(C)C)C(=O)N[C@@H](C)C(C)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
The InChIKey is IYDGINLKUXEZEY-WSXQBOPPSA-N. The full InChI is InChI=1S/C32H61N5O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-29(39)37-30(24(3)4)32(41)36-28(22-27(33)23-34-8-2)31(40)35-25(5)26(6)38/h8,24-25,27-28,30,34H,2,7,9-23,33H2,1,3-6H3,(H,35,40)(H,36,41)(H,37,39)/t25-,27?,28-,30-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide?
N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide has a molecular weight of 579.87 g/mol, XLogP of 4.64, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide is sourced from PubChem (CID 89066505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).