(2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C33H44N4O5 — CID 170206949

IUPAC(2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESC[C@@H](OCc1ccc(CCCCCCC(N)=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3
InChIInChI=1S/C33H44N4O5/c1-22(42-21-24-16-14-23(15-17-24)8-4-2-3-5-12-29(34)38)27(18-19-30(35)39)36-33(41)28-20-26-11-6-9-25-10-7-13-31(40)37(28)32(25)26/h6,9,11,14-17,22,27-28H,2-5,7-8,10,12-13,18-21H2,1H3,(H2,34,38)(H2,35,39)(H,36,41)/t22-,27+,28+/m1/s1
InChIKeyOYKFRHIQFOOMHK-WWEDSPNTSA-N
MW576.74 g/mol
LogP3.61
Rot. Bonds16

About (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 170206949) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID170206949
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Name(2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESC[C@@H](OCc1ccc(CCCCCCC(N)=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3
InChIInChI=1S/C33H44N4O5/c1-22(42-21-24-16-14-23(15-17-24)8-4-2-3-5-12-29(34)38)27(18-19-30(35)39)36-33(41)28-20-26-11-6-9-25-10-7-13-31(40)37(28)32(25)26/h6,9,11,14-17,22,27-28H,2-5,7-8,10,12-13,18-21H2,1H3,(H2,34,38)(H2,35,39)(H,36,41)/t22-,27+,28+/m1/s1
InChIKeyOYKFRHIQFOOMHK-WWEDSPNTSA-N
XLogP3.61
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 170208027
(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155189598
(2S)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155707565
(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 166012664
(4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide
CID 155189762
[[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
CID 167640831
[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
CID 155188868
[2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indol-5-yl]methylphosphonic acid
CID 167544330
[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 166013225
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]pentyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155188675
acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 167641683

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 170206949) is (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is C[C@@H](OCc1ccc(CCCCCCC(N)=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3.
What is the InChIKey of (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is OYKFRHIQFOOMHK-WWEDSPNTSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-22(42-21-24-16-14-23(15-17-24)8-4-2-3-5-12-29(34)38)27(18-19-30(35)39)36-33(41)28-20-26-11-6-9-25-10-7-13-31(40)37(28)32(25)26/h6,9,11,14-17,22,27-28H,2-5,7-8,10,12-13,18-21H2,1H3,(H2,34,38)(H2,35,39)(H,36,41)/t22-,27+,28+/m1/s1.
What are the key properties of (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 3.61, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-6-amino-2-[[4-(7-amino-7-oxoheptyl)phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 170206949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).