[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate

C33H49N7O4 — CID 168757269

IUPAC[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate
SMILESC/C=C(\OC(=O)NCC1CN(N[C@H](C=O)CCCN=C(N)N)CCO1)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H49N7O4/c1-5-30(33(21-25(2)39(3)4,26-13-8-6-9-14-26)27-15-10-7-11-16-27)44-32(42)37-22-29-23-40(19-20-43-29)38-28(24-41)17-12-18-36-31(34)35/h5-11,13-16,24-25,28-29,38H,12,17-23H2,1-4H3,(H,37,42)(H4,34,35,36)/b30-5-/t25?,28-,29?/m0/s1
InChIKeyHYRWXLMVXVFUFG-BKETYCDFSA-N
MW607.80 g/mol
LogP2.77
Rot. Bonds16

About [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate

[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate (PubChem CID 168757269) has the molecular formula C33H49N7O4 and a molecular weight of 607.80 g/mol. Its IUPAC name is [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate
PubChem CID168757269
Molecular FormulaC33H49N7O4
Molecular Weight607.80 g/mol
Exact Mass607.38
IUPAC Name[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate
SMILESC/C=C(\OC(=O)NCC1CN(N[C@H](C=O)CCCN=C(N)N)CCO1)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H49N7O4/c1-5-30(33(21-25(2)39(3)4,26-13-8-6-9-14-26)27-15-10-7-11-16-27)44-32(42)37-22-29-23-40(19-20-43-29)38-28(24-41)17-12-18-36-31(34)35/h5-11,13-16,24-25,28-29,38H,12,17-23H2,1-4H3,(H,37,42)(H4,34,35,36)/b30-5-/t25?,28-,29?/m0/s1
InChIKeyHYRWXLMVXVFUFG-BKETYCDFSA-N
XLogP2.77
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.80
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate
CID 176556984
2-benzyl-1,1-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032620
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119829877
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 68684608
ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131719054
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 54465286
(2R)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829876
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 7995361
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829898
benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18517469
(2S)-2-amino-5-(diaminomethylideneamino)-N-(2-phenylpropan-2-yl)pentanamide
CID 139896055

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate?
The IUPAC name of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate (CID 168757269) is [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate is C/C=C(\OC(=O)NCC1CN(N[C@H](C=O)CCCN=C(N)N)CCO1)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate?
The InChIKey is HYRWXLMVXVFUFG-BKETYCDFSA-N. The full InChI is InChI=1S/C33H49N7O4/c1-5-30(33(21-25(2)39(3)4,26-13-8-6-9-14-26)27-15-10-7-11-16-27)44-32(42)37-22-29-23-40(19-20-43-29)38-28(24-41)17-12-18-36-31(34)35/h5-11,13-16,24-25,28-29,38H,12,17-23H2,1-4H3,(H,37,42)(H4,34,35,36)/b30-5-/t25?,28-,29?/m0/s1.
What are the key properties of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate?
[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate has a molecular weight of 607.80 g/mol, XLogP of 2.77, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 168757269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).