benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H30FN5O5 — CID 87991846

IUPACbenzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C(=O)CF
InChIInChI=1S/C25H30FN5O5/c26-15-21(32)22(33)19(12-7-13-29-24(27)28)30-23(34)20(14-17-8-3-1-4-9-17)31-25(35)36-16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,30,34)(H,31,35)(H4,27,28,29)
InChIKeyMSFPISIAQFKGGN-UHFFFAOYSA-N
MW499.54 g/mol
LogP1.17
Rot. Bonds14

About benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 87991846) has the molecular formula C25H30FN5O5 and a molecular weight of 499.54 g/mol. Its IUPAC name is benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID87991846
Molecular FormulaC25H30FN5O5
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Namebenzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C(=O)CF
InChIInChI=1S/C25H30FN5O5/c26-15-21(32)22(33)19(12-7-13-29-24(27)28)30-23(34)20(14-17-8-3-1-4-9-17)31-25(35)36-16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,30,34)(H,31,35)(H4,27,28,29)
InChIKeyMSFPISIAQFKGGN-UHFFFAOYSA-N
XLogP1.17
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87991848
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175707125
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 175670496
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138480929

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 87991846) is benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C(=O)CF.
What is the InChIKey of benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is MSFPISIAQFKGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O5/c26-15-21(32)22(33)19(12-7-13-29-24(27)28)30-23(34)20(14-17-8-3-1-4-9-17)31-25(35)36-16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,30,34)(H,31,35)(H4,27,28,29).
What are the key properties of benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 499.54 g/mol, XLogP of 1.17, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 87991846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).