N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide

C30H38FN9O5 — CID 25014162

IUPACN-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc([18F])cc1C#N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C30H38FN9O5/c1-17(2)25(29(45)37-16-24(41)38-23(26(33)42)13-18-7-4-3-5-8-18)40-28(44)22(9-6-12-36-30(34)35)39-27(43)21-11-10-20(31)14-19(21)15-32/h3-5,7-8,10-11,14,17,22-23,25H,6,9,12-13,16H2,1-2H3,(H2,33,42)(H,37,45)(H,38,41)(H,39,43)(H,40,44)(H4,34,35,36)/t22-,23-,25-/m0/s1/i31-1
InChIKeyJQAYOQSAKMAONT-DCLSHORKSA-N
MW622.69 g/mol
LogP-0.68
Rot. Bonds16

About N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide

N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide (PubChem CID 25014162) has the molecular formula C30H38FN9O5 and a molecular weight of 622.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide
PubChem CID25014162
Molecular FormulaC30H38FN9O5
Molecular Weight622.69 g/mol
Exact Mass622.30
IUPAC NameN-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc([18F])cc1C#N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C30H38FN9O5/c1-17(2)25(29(45)37-16-24(41)38-23(26(33)42)13-18-7-4-3-5-8-18)40-28(44)22(9-6-12-36-30(34)35)39-27(43)21-11-10-20(31)14-19(21)15-32/h3-5,7-8,10-11,14,17,22-23,25H,6,9,12-13,16H2,1-2H3,(H2,33,42)(H,37,45)(H,38,41)(H,39,43)(H,40,44)(H4,34,35,36)/t22-,23-,25-/m0/s1/i31-1
InChIKeyJQAYOQSAKMAONT-DCLSHORKSA-N
XLogP-0.68
TPSA247.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 5-0.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide (CID 25014162) is N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc([18F])cc1C#N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide?
The InChIKey is JQAYOQSAKMAONT-DCLSHORKSA-N. The full InChI is InChI=1S/C30H38FN9O5/c1-17(2)25(29(45)37-16-24(41)38-23(26(33)42)13-18-7-4-3-5-8-18)40-28(44)22(9-6-12-36-30(34)35)39-27(43)21-11-10-20(31)14-19(21)15-32/h3-5,7-8,10-11,14,17,22-23,25H,6,9,12-13,16H2,1-2H3,(H2,33,42)(H,37,45)(H,38,41)(H,39,43)(H,40,44)(H4,34,35,36)/t22-,23-,25-/m0/s1/i31-1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide?
N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide has a molecular weight of 622.69 g/mol, XLogP of -0.68, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyano-4-(18F)fluoro(18F)benzamide is sourced from PubChem (CID 25014162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).