N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C39H49N9O6 — CID 168893199

IUPACN-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C39H49N9O6/c40-31(6-5-21-45-39(41)42)37(52)44-20-4-2-1-3-19-43-35(50)26-11-14-29(15-12-26)46-36(51)27-9-7-25(8-10-27)23-48(30-16-17-30)38(53)28-13-18-32-33(22-28)54-24-34(49)47-32/h7-15,18,22,30-31H,1-6,16-17,19-21,23-24,40H2,(H,43,50)(H,44,52)(H,46,51)(H,47,49)(H4,41,42,45)/t31-/m0/s1
InChIKeyXRTKGOLGVZDDJM-HKBQPEDESA-N
MW739.88 g/mol
LogP2.86
Rot. Bonds19

About N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893199) has the molecular formula C39H49N9O6 and a molecular weight of 739.88 g/mol. Its IUPAC name is N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID168893199
Molecular FormulaC39H49N9O6
Molecular Weight739.88 g/mol
Exact Mass739.38
IUPAC NameN-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C39H49N9O6/c40-31(6-5-21-45-39(41)42)37(52)44-20-4-2-1-3-19-43-35(50)26-11-14-29(15-12-26)46-36(51)27-9-7-25(8-10-27)23-48(30-16-17-30)38(53)28-13-18-32-33(22-28)54-24-34(49)47-32/h7-15,18,22,30-31H,1-6,16-17,19-21,23-24,40H2,(H,43,50)(H,44,52)(H,46,51)(H,47,49)(H4,41,42,45)/t31-/m0/s1
InChIKeyXRTKGOLGVZDDJM-HKBQPEDESA-N
XLogP2.86
TPSA236.36 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 52.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate
CID 11284766
(S)-3-{[2-(4-Carbamimidoyl-benzyloxy)-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-7-carbonyl]-amino}-3-phenyl-propionic acid ethyl ester
CID 11284767
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 68011415
N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 171663346
Ethyl 2-[2-(4-carbamimidoylbenzyloxy)-4-methyl-3-oxo-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonylamino]acetate
CID 25107706
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 25602853
N-(diaminomethylidene)-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-7-carboxamide
CID 10733303
N-benzyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 24231207
N-[[4-[[4-(6-aminohexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893163
N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 15944812
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 76902123
N-[[4-[[2-(6-aminohexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 169945751

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893199) is N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NC(N)=NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.
What is the InChIKey of N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is XRTKGOLGVZDDJM-HKBQPEDESA-N. The full InChI is InChI=1S/C39H49N9O6/c40-31(6-5-21-45-39(41)42)37(52)44-20-4-2-1-3-19-43-35(50)26-11-14-29(15-12-26)46-36(51)27-9-7-25(8-10-27)23-48(30-16-17-30)38(53)28-13-18-32-33(22-28)54-24-34(49)47-32/h7-15,18,22,30-31H,1-6,16-17,19-21,23-24,40H2,(H,43,50)(H,44,52)(H,46,51)(H,47,49)(H4,41,42,45)/t31-/m0/s1.
What are the key properties of N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 739.88 g/mol, XLogP of 2.86, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).