(4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide

C27H45N7O6 — CID 90663952

IUPAC(4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
SMILESCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIInChI=1S/C27H45N7O6/c1-16(35)31-21(15-17-7-3-2-4-8-17)24(37)33-20-13-12-18-9-5-11-22(34(18)26(20)39)25(38)32-19(23(28)36)10-6-14-30-27(29)40/h17-22H,2-15H2,1H3,(H2,28,36)(H,31,35)(H,32,38)(H,33,37)(H3,29,30,40)/t18-,19-,20+,21-,22+/m1/s1
InChIKeyQTSHESPTWSXGCM-BDHVOXNPSA-N
MW563.70 g/mol
LogP-0.09
Rot. Bonds12

About (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide

(4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide (PubChem CID 90663952) has the molecular formula C27H45N7O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
PubChem CID90663952
Molecular FormulaC27H45N7O6
Molecular Weight563.70 g/mol
Exact Mass563.34
IUPAC Name(4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
SMILESCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIInChI=1S/C27H45N7O6/c1-16(35)31-21(15-17-7-3-2-4-8-17)24(37)33-20-13-12-18-9-5-11-22(34(18)26(20)39)25(38)32-19(23(28)36)10-6-14-30-27(29)40/h17-22H,2-15H2,1H3,(H2,28,36)(H,31,35)(H,32,38)(H,33,37)(H3,29,30,40)/t18-,19-,20+,21-,22+/m1/s1
InChIKeyQTSHESPTWSXGCM-BDHVOXNPSA-N
XLogP-0.09
TPSA205.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
The IUPAC name of (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide (CID 90663952) is (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide.
What is the SMILES notation for (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
The canonical SMILES for (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide is CC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O.
What is the InChIKey of (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
The InChIKey is QTSHESPTWSXGCM-BDHVOXNPSA-N. The full InChI is InChI=1S/C27H45N7O6/c1-16(35)31-21(15-17-7-3-2-4-8-17)24(37)33-20-13-12-18-9-5-11-22(34(18)26(20)39)25(38)32-19(23(28)36)10-6-14-30-27(29)40/h17-22H,2-15H2,1H3,(H2,28,36)(H,31,35)(H,32,38)(H,33,37)(H3,29,30,40)/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide?
(4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide has a molecular weight of 563.70 g/mol, XLogP of -0.09, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aR)-7-[[(2R)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide is sourced from PubChem (CID 90663952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).