methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C38H48N10O6 — CID 67949419

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(N4CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]5)CC4)ccc3c2)[nH]1
InChIInChI=1S/C38H48N10O6/c1-22(41-37(51)53-3)35(49)47-15-5-7-30(47)33-39-20-28(44-33)24-13-17-46(18-14-24)32-12-10-25-19-26(9-11-27(25)43-32)29-21-40-34(45-29)31-8-6-16-48(31)36(50)23(2)42-38(52)54-4/h9-12,19-24,30-31H,5-8,13-18H2,1-4H3,(H,39,44)(H,40,45)(H,41,51)(H,42,52)/t22-,23-,30-,31-/m0/s1
InChIKeyNGYGBFOUTVIAGR-FPACPZPDSA-N
MW740.87 g/mol
LogP4.55
Rot. Bonds9

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 67949419) has the molecular formula C38H48N10O6 and a molecular weight of 740.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID67949419
Molecular FormulaC38H48N10O6
Molecular Weight740.87 g/mol
Exact Mass740.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(N4CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]5)CC4)ccc3c2)[nH]1
InChIInChI=1S/C38H48N10O6/c1-22(41-37(51)53-3)35(49)47-15-5-7-30(47)33-39-20-28(44-33)24-13-17-46(18-14-24)32-12-10-25-19-26(9-11-27(25)43-32)29-21-40-34(45-29)31-8-6-16-48(31)36(50)23(2)42-38(52)54-4/h9-12,19-24,30-31H,5-8,13-18H2,1-4H3,(H,39,44)(H,40,45)(H,41,51)(H,42,52)/t22-,23-,30-,31-/m0/s1
InChIKeyNGYGBFOUTVIAGR-FPACPZPDSA-N
XLogP4.55
TPSA190.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.87
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 67949419) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(N4CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]5)CC4)ccc3c2)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is NGYGBFOUTVIAGR-FPACPZPDSA-N. The full InChI is InChI=1S/C38H48N10O6/c1-22(41-37(51)53-3)35(49)47-15-5-7-30(47)33-39-20-28(44-33)24-13-17-46(18-14-24)32-12-10-25-19-26(9-11-27(25)43-32)29-21-40-34(45-29)31-8-6-16-48(31)36(50)23(2)42-38(52)54-4/h9-12,19-24,30-31H,5-8,13-18H2,1-4H3,(H,39,44)(H,40,45)(H,41,51)(H,42,52)/t22-,23-,30-,31-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 740.87 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67949419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).