(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide

C40H62ClN11O7 — CID 90663950

IUPAC(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
SMILESNC(=O)NCCC[C@@H](NC(=O)[C@@H]1CCC[C@@H]2CC[C@H](NC(=O)[C@@H](CC3CCCCC3)NC(=O)CCCCN=C(N)N)C(=O)N21)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29+,30-,31-,32+/m1/s1
InChIKeyHZRZSSCBJUXEJR-OXODEJSPSA-N
MW844.46 g/mol
LogP0.71
Rot. Bonds21

About (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide

(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide (PubChem CID 90663950) has the molecular formula C40H62ClN11O7 and a molecular weight of 844.46 g/mol. Its IUPAC name is (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
PubChem CID90663950
Molecular FormulaC40H62ClN11O7
Molecular Weight844.46 g/mol
Exact Mass843.45
IUPAC Name(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
SMILESNC(=O)NCCC[C@@H](NC(=O)[C@@H]1CCC[C@@H]2CC[C@H](NC(=O)[C@@H](CC3CCCCC3)NC(=O)CCCCN=C(N)N)C(=O)N21)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29+,30-,31-,32+/m1/s1
InChIKeyHZRZSSCBJUXEJR-OXODEJSPSA-N
XLogP0.71
TPSA299.32 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.46
LogP ≤ 50.71
H-Bond Donors ≤ 59
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 (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide with MolForge

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Related Compounds

(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
CID 11285913
(3R,6R)-6-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 90662110
(3S,8aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;(2S)-2-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 160666702
5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
CID 166680518
(2R)-1-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10395468
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 155544214
(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide
CID 171357176
1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
CID 123687157
(2S)-1-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(carbamoylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 175794019
(2S)-N-[(2R)-1-[[(2R)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2S)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide
CID 73346850
(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide
CID 163252969
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
The IUPAC name of (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide (CID 90663950) is (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide.
What is the SMILES notation for (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
The canonical SMILES for (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide is NC(=O)NCCC[C@@H](NC(=O)[C@@H]1CCC[C@@H]2CC[C@H](NC(=O)[C@@H](CC3CCCCC3)NC(=O)CCCCN=C(N)N)C(=O)N21)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
The InChIKey is HZRZSSCBJUXEJR-OXODEJSPSA-N. The full InChI is InChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29+,30-,31-,32+/m1/s1.
What are the key properties of (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide has a molecular weight of 844.46 g/mol, XLogP of 0.71, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide is sourced from PubChem (CID 90663950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).