(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride

C19H27ClN4O3 — CID 45263221

IUPAC(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIInChI=1S/C19H26N4O3.ClH/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13;/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24);1H/t12-,14?,15-,16-;/m0./s1
InChIKeySMAWNRQIAFHAFP-GVRXXOGWSA-N
MW394.90 g/mol
LogP0.71
Rot. Bonds5

About (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride

(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride (PubChem CID 45263221) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride
PubChem CID45263221
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Name(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIInChI=1S/C19H26N4O3.ClH/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13;/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24);1H/t12-,14?,15-,16-;/m0./s1
InChIKeySMAWNRQIAFHAFP-GVRXXOGWSA-N
XLogP0.71
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride (CID 45263221) is (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride is C[C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl.
What is the InChIKey of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride?
The InChIKey is SMAWNRQIAFHAFP-GVRXXOGWSA-N. The full InChI is InChI=1S/C19H26N4O3.ClH/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13;/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24);1H/t12-,14?,15-,16-;/m0./s1.
What are the key properties of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride?
(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide;hydrochloride is sourced from PubChem (CID 45263221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).