methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate

C44H53F2N5O5 — CID 135212767

IUPACmethyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate
SMILESCOC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(F)c(OCCCCCc2ccc(NC(=O)C(C3CCCCC3)N3CCCC(N)C3=O)cc2)cc1F
InChIInChI=1S/C44H53F2N5O5/c1-55-44(54)49-28-33(24-30-23-32-14-7-8-16-39(32)48-27-30)35-25-37(46)40(26-36(35)45)56-22-9-3-4-11-29-17-19-34(20-18-29)50-42(52)41(31-12-5-2-6-13-31)51-21-10-15-38(47)43(51)53/h7-8,14,16-20,23,25-27,31,33,38,41H,2-6,9-13,15,21-22,24,28,47H2,1H3,(H,49,54)(H,50,52)/t33-,38?,41?/m1/s1
InChIKeyNDIOTZZVRPCBGD-UGJMMTSHSA-N
MW769.93 g/mol
LogP7.82
Rot. Bonds16

About methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate

methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate (PubChem CID 135212767) has the molecular formula C44H53F2N5O5 and a molecular weight of 769.93 g/mol. Its IUPAC name is methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate
PubChem CID135212767
Molecular FormulaC44H53F2N5O5
Molecular Weight769.93 g/mol
Exact Mass769.40
IUPAC Namemethyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate
SMILESCOC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(F)c(OCCCCCc2ccc(NC(=O)C(C3CCCCC3)N3CCCC(N)C3=O)cc2)cc1F
InChIInChI=1S/C44H53F2N5O5/c1-55-44(54)49-28-33(24-30-23-32-14-7-8-16-39(32)48-27-30)35-25-37(46)40(26-36(35)45)56-22-9-3-4-11-29-17-19-34(20-18-29)50-42(52)41(31-12-5-2-6-13-31)51-21-10-15-38(47)43(51)53/h7-8,14,16-20,23,25-27,31,33,38,41H,2-6,9-13,15,21-22,24,28,47H2,1H3,(H,49,54)(H,50,52)/t33-,38?,41?/m1/s1
InChIKeyNDIOTZZVRPCBGD-UGJMMTSHSA-N
XLogP7.82
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate (CID 135212767) is methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate is COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(F)c(OCCCCCc2ccc(NC(=O)C(C3CCCCC3)N3CCCC(N)C3=O)cc2)cc1F.
What is the InChIKey of methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate?
The InChIKey is NDIOTZZVRPCBGD-UGJMMTSHSA-N. The full InChI is InChI=1S/C44H53F2N5O5/c1-55-44(54)49-28-33(24-30-23-32-14-7-8-16-39(32)48-27-30)35-25-37(46)40(26-36(35)45)56-22-9-3-4-11-29-17-19-34(20-18-29)50-42(52)41(31-12-5-2-6-13-31)51-21-10-15-38(47)43(51)53/h7-8,14,16-20,23,25-27,31,33,38,41H,2-6,9-13,15,21-22,24,28,47H2,1H3,(H,49,54)(H,50,52)/t33-,38?,41?/m1/s1.
What are the key properties of methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate?
methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate has a molecular weight of 769.93 g/mol, XLogP of 7.82, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate is sourced from PubChem (CID 135212767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).