(2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine

C44H55N5 — CID 46883226

IUPAC(2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine
SMILESNC[C@H](Cc1ccc2ccccc2c1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C44H55N5/c45-31-41(30-38-22-23-39-19-10-11-20-40(39)27-38)48-33-44-21-12-26-49(44)34-43(29-37-17-8-3-9-18-37)47-32-42(28-36-15-6-2-7-16-36)46-25-24-35-13-4-1-5-14-35/h1-11,13-20,22-23,27,41-44,46-48H,12,21,24-26,28-34,45H2/t41-,42-,43-,44-/m0/s1
InChIKeyGFRIHXLMTCPWCG-ITMZJIMRSA-N
MW653.96 g/mol
LogP6.41
Rot. Bonds19

About (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine

(2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine (PubChem CID 46883226) has the molecular formula C44H55N5 and a molecular weight of 653.96 g/mol. Its IUPAC name is (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine
PubChem CID46883226
Molecular FormulaC44H55N5
Molecular Weight653.96 g/mol
Exact Mass653.45
IUPAC Name(2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine
SMILESNC[C@H](Cc1ccc2ccccc2c1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C44H55N5/c45-31-41(30-38-22-23-39-19-10-11-20-40(39)27-38)48-33-44-21-12-26-49(44)34-43(29-37-17-8-3-9-18-37)47-32-42(28-36-15-6-2-7-16-36)46-25-24-35-13-4-1-5-14-35/h1-11,13-20,22-23,27,41-44,46-48H,12,21,24-26,28-34,45H2/t41-,42-,43-,44-/m0/s1
InChIKeyGFRIHXLMTCPWCG-ITMZJIMRSA-N
XLogP6.41
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.96
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine (CID 46883226) is (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine is NC[C@H](Cc1ccc2ccccc2c1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCc1ccccc1.
What is the InChIKey of (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine?
The InChIKey is GFRIHXLMTCPWCG-ITMZJIMRSA-N. The full InChI is InChI=1S/C44H55N5/c45-31-41(30-38-22-23-39-19-10-11-20-40(39)27-38)48-33-44-21-12-26-49(44)34-43(29-37-17-8-3-9-18-37)47-32-42(28-36-15-6-2-7-16-36)46-25-24-35-13-4-1-5-14-35/h1-11,13-20,22-23,27,41-44,46-48H,12,21,24-26,28-34,45H2/t41-,42-,43-,44-/m0/s1.
What are the key properties of (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine?
(2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine has a molecular weight of 653.96 g/mol, XLogP of 6.41, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine is sourced from PubChem (CID 46883226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).