[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate

C35H51N7O8 — CID 18598666

IUPAC[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate
SMILESCC(=O)O[C@@H](CCCCN=C(N)N)CC(=O)NCC(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H51N7O8/c1-27(43)50-30(17-8-9-19-39-33(36)37)23-31(44)41-24-32(45)38-18-10-11-21-42(35(47)49-26-29-15-6-3-7-16-29)22-12-20-40-34(46)48-25-28-13-4-2-5-14-28/h2-7,13-16,30H,8-12,17-26H2,1H3,(H,38,45)(H,40,46)(H,41,44)(H4,36,37,39)/t30-/m0/s1
InChIKeyDLPDAFQKLOKDQT-PMERELPUSA-N
MW697.83 g/mol
LogP2.72
Rot. Bonds23

About [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate

[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate (PubChem CID 18598666) has the molecular formula C35H51N7O8 and a molecular weight of 697.83 g/mol. Its IUPAC name is [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate
PubChem CID18598666
Molecular FormulaC35H51N7O8
Molecular Weight697.83 g/mol
Exact Mass697.38
IUPAC Name[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate
SMILESCC(=O)O[C@@H](CCCCN=C(N)N)CC(=O)NCC(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H51N7O8/c1-27(43)50-30(17-8-9-19-39-33(36)37)23-31(44)41-24-32(45)38-18-10-11-21-42(35(47)49-26-29-15-6-3-7-16-29)22-12-20-40-34(46)48-25-28-13-4-2-5-14-28/h2-7,13-16,30H,8-12,17-26H2,1H3,(H,38,45)(H,40,46)(H,41,44)(H4,36,37,39)/t30-/m0/s1
InChIKeyDLPDAFQKLOKDQT-PMERELPUSA-N
XLogP2.72
TPSA216.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.83
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 57249032
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 70399223
benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 18647617
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
benzyl N-[4-[[(2S)-2-[7-[bis(phenylmethoxycarbonylamino)methylideneamino]heptanoylamino]-2-[(1S)-1-phenylethoxy]acetyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11423278
benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
CID 135207371
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11103740
benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate?
The IUPAC name of [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate (CID 18598666) is [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate.
What is the SMILES notation for [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate?
The canonical SMILES for [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate is CC(=O)O[C@@H](CCCCN=C(N)N)CC(=O)NCC(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate?
The InChIKey is DLPDAFQKLOKDQT-PMERELPUSA-N. The full InChI is InChI=1S/C35H51N7O8/c1-27(43)50-30(17-8-9-19-39-33(36)37)23-31(44)41-24-32(45)38-18-10-11-21-42(35(47)49-26-29-15-6-3-7-16-29)22-12-20-40-34(46)48-25-28-13-4-2-5-14-28/h2-7,13-16,30H,8-12,17-26H2,1H3,(H,38,45)(H,40,46)(H,41,44)(H4,36,37,39)/t30-/m0/s1.
What are the key properties of [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate?
[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate has a molecular weight of 697.83 g/mol, XLogP of 2.72, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate is sourced from PubChem (CID 18598666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).