[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C39H44N10O7 — CID 70937702

IUPAC[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3nc(-c4ccc5c(c4)ncc4[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)nc45)oc32)[nH]1)C(C)C
InChIInChI=1S/C39H44N10O7/c1-18(2)28(46-38(52)53)36(50)48-14-7-9-27(48)34-42-25-17-40-24-16-20(10-11-21(24)30(25)44-34)35-43-23-13-12-22-31(32(23)56-35)45-33(41-22)26-8-6-15-49(26)37(51)29(19(3)4)47-39(54)55-5/h10-13,16-19,26-29,46H,6-9,14-15H2,1-5H3,(H,41,45)(H,42,44)(H,47,54)(H,52,53)/t26-,27-,28-,29?/m0/s1
InChIKeyIRLTWHSUKNPORZ-QNKVVAGZSA-N
MW764.84 g/mol
LogP5.80
Rot. Bonds9

About [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 70937702) has the molecular formula C39H44N10O7 and a molecular weight of 764.84 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID70937702
Molecular FormulaC39H44N10O7
Molecular Weight764.84 g/mol
Exact Mass764.34
IUPAC Name[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3nc(-c4ccc5c(c4)ncc4[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)nc45)oc32)[nH]1)C(C)C
InChIInChI=1S/C39H44N10O7/c1-18(2)28(46-38(52)53)36(50)48-14-7-9-27(48)34-42-25-17-40-24-16-20(10-11-21(24)30(25)44-34)35-43-23-13-12-22-31(32(23)56-35)45-33(41-22)26-8-6-15-49(26)37(51)29(19(3)4)47-39(54)55-5/h10-13,16-19,26-29,46H,6-9,14-15H2,1-5H3,(H,41,45)(H,42,44)(H,47,54)(H,52,53)/t26-,27-,28-,29?/m0/s1
InChIKeyIRLTWHSUKNPORZ-QNKVVAGZSA-N
XLogP5.80
TPSA224.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 70937702) is [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3nc(-c4ccc5c(c4)ncc4[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)nc45)oc32)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IRLTWHSUKNPORZ-QNKVVAGZSA-N. The full InChI is InChI=1S/C39H44N10O7/c1-18(2)28(46-38(52)53)36(50)48-14-7-9-27(48)34-42-25-17-40-24-16-20(10-11-21(24)30(25)44-34)35-43-23-13-12-22-31(32(23)56-35)45-33(41-22)26-8-6-15-49(26)37(51)29(19(3)4)47-39(54)55-5/h10-13,16-19,26-29,46H,6-9,14-15H2,1-5H3,(H,41,45)(H,42,44)(H,47,54)(H,52,53)/t26-,27-,28-,29?/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 764.84 g/mol, XLogP of 5.80, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 70937702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).