2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid

C38H43Cl2N9O4 — CID 54450999

IUPAC2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cccc(-n5cnnn5)c4)C3)CC2)CC1
InChIInChI=1S/C38H43Cl2N9O4/c39-32-10-9-30(24-33(32)40)37(12-18-48(26-37)35(52)28-5-4-8-31(23-28)49-27-41-43-44-49)11-15-45-16-13-38(14-17-45,29-6-2-1-3-7-29)42-36(53)47-21-19-46(20-22-47)25-34(50)51/h1-10,23-24,27H,11-22,25-26H2,(H,42,53)(H,50,51)
InChIKeyWUYSTLQKLOIHKA-UHFFFAOYSA-N
MW760.73 g/mol
LogP4.55
Rot. Bonds10

About 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid

2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 54450999) has the molecular formula C38H43Cl2N9O4 and a molecular weight of 760.73 g/mol. Its IUPAC name is 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid
PubChem CID54450999
Molecular FormulaC38H43Cl2N9O4
Molecular Weight760.73 g/mol
Exact Mass759.28
IUPAC Name2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cccc(-n5cnnn5)c4)C3)CC2)CC1
InChIInChI=1S/C38H43Cl2N9O4/c39-32-10-9-30(24-33(32)40)37(12-18-48(26-37)35(52)28-5-4-8-31(23-28)49-27-41-43-44-49)11-15-45-16-13-38(14-17-45,29-6-2-1-3-7-29)42-36(53)47-21-19-46(20-22-47)25-34(50)51/h1-10,23-24,27H,11-22,25-26H2,(H,42,53)(H,50,51)
InChIKeyWUYSTLQKLOIHKA-UHFFFAOYSA-N
XLogP4.55
TPSA140.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.73
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid (CID 54450999) is 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cccc(-n5cnnn5)c4)C3)CC2)CC1.
What is the InChIKey of 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is WUYSTLQKLOIHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2N9O4/c39-32-10-9-30(24-33(32)40)37(12-18-48(26-37)35(52)28-5-4-8-31(23-28)49-27-41-43-44-49)11-15-45-16-13-38(14-17-45,29-6-2-1-3-7-29)42-36(53)47-21-19-46(20-22-47)25-34(50)51/h1-10,23-24,27H,11-22,25-26H2,(H,42,53)(H,50,51).
What are the key properties of 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 760.73 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 54450999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).