(2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol

C90H144N10O6 — CID 102481876

IUPAC(2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol
SMILESCC(CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCN(CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCC(C)CN[C@H](CO)Cc1ccccc1)CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCC(C)CN[C@H](CO)Cc1ccccc1)CN[C@H](CO)Cc1ccccc1
InChIInChI=1S/C90H144N10O6/c1-73(61-91-85(67-101)55-79-25-13-7-14-26-79)37-43-97(44-38-74(2)62-92-86(68-102)56-80-27-15-8-16-28-80)49-52-100(53-50-98(45-39-75(3)63-93-87(69-103)57-81-29-17-9-18-30-81)46-40-76(4)64-94-88(70-104)58-82-31-19-10-20-32-82)54-51-99(47-41-77(5)65-95-89(71-105)59-83-33-21-11-22-34-83)48-42-78(6)66-96-90(72-106)60-84-35-23-12-24-36-84/h7-36,73-78,85-96,101-106H,37-72H2,1-6H3/t73?,74?,75?,76?,77?,78?,85-,86-,87-,88-,89-,90-/m0/s1
InChIKeyXEORDXVIKNNEMZ-KJQXMFRISA-N
MW1462.21 g/mol
LogP9.51
Rot. Bonds63

About (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol

(2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol (PubChem CID 102481876) has the molecular formula C90H144N10O6 and a molecular weight of 1462.21 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol
PubChem CID102481876
Molecular FormulaC90H144N10O6
Molecular Weight1462.21 g/mol
Exact Mass1461.13
IUPAC Name(2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol
SMILESCC(CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCN(CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCC(C)CN[C@H](CO)Cc1ccccc1)CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCC(C)CN[C@H](CO)Cc1ccccc1)CN[C@H](CO)Cc1ccccc1
InChIInChI=1S/C90H144N10O6/c1-73(61-91-85(67-101)55-79-25-13-7-14-26-79)37-43-97(44-38-74(2)62-92-86(68-102)56-80-27-15-8-16-28-80)49-52-100(53-50-98(45-39-75(3)63-93-87(69-103)57-81-29-17-9-18-30-81)46-40-76(4)64-94-88(70-104)58-82-31-19-10-20-32-82)54-51-99(47-41-77(5)65-95-89(71-105)59-83-33-21-11-22-34-83)48-42-78(6)66-96-90(72-106)60-84-35-23-12-24-36-84/h7-36,73-78,85-96,101-106H,37-72H2,1-6H3/t73?,74?,75?,76?,77?,78?,85-,86-,87-,88-,89-,90-/m0/s1
InChIKeyXEORDXVIKNNEMZ-KJQXMFRISA-N
XLogP9.51
TPSA206.52 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds63
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001462.21
LogP ≤ 59.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(2-methylpentylamino)-3-phenylpropan-1-ol
CID 63260515
(2S)-2-(2-methylpropylamino)-3-phenylpropan-1-ol
CID 102610095
2-(2,2-difluoroethylamino)-3-phenylpropan-1-ol
CID 63261549
N-(1,3-diphenylpropan-2-yl)-2-methylbutan-1-amine
CID 63478564
3-methyl-4-(1-phenylpropan-2-ylamino)butan-1-ol
CID 66090361
N-(1-chloro-3-phenylpropan-2-yl)-2-methylpentan-1-amine
CID 65025934
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
(2S)-3-phenyl-2-(1-phenylpropan-2-ylamino)propan-1-ol
CID 107862363
(2S)-2-(3-methylbutan-2-ylamino)-3-phenylpropan-1-ol
CID 102613770
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol (CID 102481876) is (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol is CC(CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCN(CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCC(C)CN[C@H](CO)Cc1ccccc1)CCN(CCC(C)CN[C@H](CO)Cc1ccccc1)CCC(C)CN[C@H](CO)Cc1ccccc1)CN[C@H](CO)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol?
The InChIKey is XEORDXVIKNNEMZ-KJQXMFRISA-N. The full InChI is InChI=1S/C90H144N10O6/c1-73(61-91-85(67-101)55-79-25-13-7-14-26-79)37-43-97(44-38-74(2)62-92-86(68-102)56-80-27-15-8-16-28-80)49-52-100(53-50-98(45-39-75(3)63-93-87(69-103)57-81-29-17-9-18-30-81)46-40-76(4)64-94-88(70-104)58-82-31-19-10-20-32-82)54-51-99(47-41-77(5)65-95-89(71-105)59-83-33-21-11-22-34-83)48-42-78(6)66-96-90(72-106)60-84-35-23-12-24-36-84/h7-36,73-78,85-96,101-106H,37-72H2,1-6H3/t73?,74?,75?,76?,77?,78?,85-,86-,87-,88-,89-,90-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol?
(2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol has a molecular weight of 1462.21 g/mol, XLogP of 9.51, 63 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[bis[2-[bis[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]ethyl]amino]ethyl-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methylbutyl]amino]-2-methylbutyl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 102481876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).