tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate

C32H49N5O6 — CID 167226763

IUPACtert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCC[C@H](C)[C@H](N)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(CC)[C@H]1Cc2ccc(C)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C32H49N5O6/c1-10-20(4)27(33)31(42)34(9)21(5)28(39)36-15-14-23(36)29(40)35(11-2)25-17-22-13-12-19(3)16-24(22)37(30(25)41)18-26(38)43-32(6,7)8/h12-13,16,20-21,23,25,27H,10-11,14-15,17-18,33H2,1-9H3/t20-,21-,23-,25-,27-/m0/s1
InChIKeyQDMFKZYZUPGLID-OTJOMFGWSA-N
MW599.77 g/mol
LogP2.26
Rot. Bonds10

About tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate

tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167226763) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167226763
Molecular FormulaC32H49N5O6
Molecular Weight599.77 g/mol
Exact Mass599.37
IUPAC Nametert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCC[C@H](C)[C@H](N)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(CC)[C@H]1Cc2ccc(C)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C32H49N5O6/c1-10-20(4)27(33)31(42)34(9)21(5)28(39)36-15-14-23(36)29(40)35(11-2)25-17-22-13-12-19(3)16-24(22)37(30(25)41)18-26(38)43-32(6,7)8/h12-13,16,20-21,23,25,27H,10-11,14-15,17-18,33H2,1-9H3/t20-,21-,23-,25-,27-/m0/s1
InChIKeyQDMFKZYZUPGLID-OTJOMFGWSA-N
XLogP2.26
TPSA133.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate (CID 167226763) is tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate is CC[C@H](C)[C@H](N)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(CC)[C@H]1Cc2ccc(C)cc2N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is QDMFKZYZUPGLID-OTJOMFGWSA-N. The full InChI is InChI=1S/C32H49N5O6/c1-10-20(4)27(33)31(42)34(9)21(5)28(39)36-15-14-23(36)29(40)35(11-2)25-17-22-13-12-19(3)16-24(22)37(30(25)41)18-26(38)43-32(6,7)8/h12-13,16,20-21,23,25,27H,10-11,14-15,17-18,33H2,1-9H3/t20-,21-,23-,25-,27-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 599.77 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 167226763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).