[1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate

C46H49N5O4 — CID 140544577

IUPAC[1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
SMILESO=C(CCNC1CC1)Nc1cccc(C(=O)CNCCN2CCC(OC(=O)Nc3cccc(-c4ccccc4)c3-c3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C46H49N5O4/c52-43(35-15-9-16-37(31-35)49-44(53)23-26-48-36-21-22-36)32-47-27-30-51-28-24-38(25-29-51)55-46(54)50-42-20-10-19-40(34-13-5-2-6-14-34)45(42)41-18-8-7-17-39(41)33-11-3-1-4-12-33/h1-20,31,36,38,47-48H,21-30,32H2,(H,49,53)(H,50,54)
InChIKeyYXYLQSMSLSMFAP-UHFFFAOYSA-N
MW735.93 g/mol
LogP8.25
Rot. Bonds16

About [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate

[1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate (PubChem CID 140544577) has the molecular formula C46H49N5O4 and a molecular weight of 735.93 g/mol. Its IUPAC name is [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate.

Molecular Properties

Compound Name[1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
PubChem CID140544577
Molecular FormulaC46H49N5O4
Molecular Weight735.93 g/mol
Exact Mass735.38
IUPAC Name[1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
SMILESO=C(CCNC1CC1)Nc1cccc(C(=O)CNCCN2CCC(OC(=O)Nc3cccc(-c4ccccc4)c3-c3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C46H49N5O4/c52-43(35-15-9-16-37(31-35)49-44(53)23-26-48-36-21-22-36)32-47-27-30-51-28-24-38(25-29-51)55-46(54)50-42-20-10-19-40(34-13-5-2-6-14-34)45(42)41-18-8-7-17-39(41)33-11-3-1-4-12-33/h1-20,31,36,38,47-48H,21-30,32H2,(H,49,53)(H,50,54)
InChIKeyYXYLQSMSLSMFAP-UHFFFAOYSA-N
XLogP8.25
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
CID 69061603
[1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
CID 140544550
[1-[2-[methyl-[3-[3-(methylamino)propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853710
[1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756087
[1-[3-[3-[2-[(4-hydroxy-3-methoxyphenyl)methylamino]ethylcarbamoyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
CID 140544552
[1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756251
[1-[2-[[3-[[2-(ethylamino)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853459
[1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68779421
[1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853462
[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756018
[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 45278969
[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68587246

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate?
The IUPAC name of [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate (CID 140544577) is [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate.
What is the SMILES notation for [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate?
The canonical SMILES for [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate is O=C(CCNC1CC1)Nc1cccc(C(=O)CNCCN2CCC(OC(=O)Nc3cccc(-c4ccccc4)c3-c3ccccc3-c3ccccc3)CC2)c1.
What is the InChIKey of [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate?
The InChIKey is YXYLQSMSLSMFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O4/c52-43(35-15-9-16-37(31-35)49-44(53)23-26-48-36-21-22-36)32-47-27-30-51-28-24-38(25-29-51)55-46(54)50-42-20-10-19-40(34-13-5-2-6-14-34)45(42)41-18-8-7-17-39(41)33-11-3-1-4-12-33/h1-20,31,36,38,47-48H,21-30,32H2,(H,49,53)(H,50,54).
What are the key properties of [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate?
[1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate has a molecular weight of 735.93 g/mol, XLogP of 8.25, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[2-[3-[3-(cyclopropylamino)propanoylamino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate is sourced from PubChem (CID 140544577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).