N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide

C30H38FN9O3 — CID 11556145

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C30H38FN9O3/c31-22-14-12-20(13-15-22)26(41)39-25(11-5-17-37-30(34)35)28(43)40-24(10-4-16-36-29(32)33)27(42)38-18-21-8-3-7-19-6-1-2-9-23(19)21/h1-3,6-9,12-15,24-25H,4-5,10-11,16-18H2,(H,38,42)(H,39,41)(H,40,43)(H4,32,33,36)(H4,34,35,37)/t24-,25-/m0/s1
InChIKeyDIPZOOSTLXPHPB-DQEYMECFSA-N
MW591.69 g/mol
LogP0.99
Rot. Bonds15

About N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide

N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide (PubChem CID 11556145) has the molecular formula C30H38FN9O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
PubChem CID11556145
Molecular FormulaC30H38FN9O3
Molecular Weight591.69 g/mol
Exact Mass591.31
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C30H38FN9O3/c31-22-14-12-20(13-15-22)26(41)39-25(11-5-17-37-30(34)35)28(43)40-24(10-4-16-36-29(32)33)27(42)38-18-21-8-3-7-19-6-1-2-9-23(19)21/h1-3,6-9,12-15,24-25H,4-5,10-11,16-18H2,(H,38,42)(H,39,41)(H,40,43)(H4,32,33,36)(H4,34,35,37)/t24-,25-/m0/s1
InChIKeyDIPZOOSTLXPHPB-DQEYMECFSA-N
XLogP0.99
TPSA216.10 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70523890
N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide
CID 70685912
N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 58143622
naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
CID 13055268
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 25158702
N-[1-[(4-fluorophenyl)methylamino]-6-hydroxy-1-oxohexan-2-yl]benzamide
CID 123995767
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
CID 112817006

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide (CID 11556145) is N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide is NC(N)=NCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide?
The InChIKey is DIPZOOSTLXPHPB-DQEYMECFSA-N. The full InChI is InChI=1S/C30H38FN9O3/c31-22-14-12-20(13-15-22)26(41)39-25(11-5-17-37-30(34)35)28(43)40-24(10-4-16-36-29(32)33)27(42)38-18-21-8-3-7-19-6-1-2-9-23(19)21/h1-3,6-9,12-15,24-25H,4-5,10-11,16-18H2,(H,38,42)(H,39,41)(H,40,43)(H4,32,33,36)(H4,34,35,37)/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide?
N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide has a molecular weight of 591.69 g/mol, XLogP of 0.99, 15 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 11556145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).