1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C74H80N10O12 — CID 139247725

IUPAC1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCC(NC(=O)c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)CCN(CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)c1O)c1ccccc1
InChIInChI=1S/C74H80N10O12/c1-47(51-21-9-5-10-22-51)79-71(93)59-33-17-29-55(63(59)85)67(89)75-37-41-83(42-38-76-68(90)56-30-18-34-60(64(56)86)72(94)80-48(2)52-23-11-6-12-24-52)45-46-84(43-39-77-69(91)57-31-19-35-61(65(57)87)73(95)81-49(3)53-25-13-7-14-26-53)44-40-78-70(92)58-32-20-36-62(66(58)88)74(96)82-50(4)54-27-15-8-16-28-54/h5-36,47-50,85-88H,37-46H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)
InChIKeyCZZJWJRUOHZMGB-UHFFFAOYSA-N
MW1301.51 g/mol
LogP8.10
Rot. Bonds31

About 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide

1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 139247725) has the molecular formula C74H80N10O12 and a molecular weight of 1301.51 g/mol. Its IUPAC name is 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
PubChem CID139247725
Molecular FormulaC74H80N10O12
Molecular Weight1301.51 g/mol
Exact Mass1300.60
IUPAC Name1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCC(NC(=O)c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)CCN(CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)c1O)c1ccccc1
InChIInChI=1S/C74H80N10O12/c1-47(51-21-9-5-10-22-51)79-71(93)59-33-17-29-55(63(59)85)67(89)75-37-41-83(42-38-76-68(90)56-30-18-34-60(64(56)86)72(94)80-48(2)52-23-11-6-12-24-52)45-46-84(43-39-77-69(91)57-31-19-35-61(65(57)87)73(95)81-49(3)53-25-13-7-14-26-53)44-40-78-70(92)58-32-20-36-62(66(58)88)74(96)82-50(4)54-27-15-8-16-28-54/h5-36,47-50,85-88H,37-46H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)
InChIKeyCZZJWJRUOHZMGB-UHFFFAOYSA-N
XLogP8.10
TPSA320.20 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.51
LogP ≤ 58.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
2-hydroxy-3-methoxy-N-(1-phenylethyl)benzamide
CID 43176488
1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 102479585
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
2-[[(1S)-1-phenylethyl]carbamoyl]benzoate
CID 6929624
N-(1-phenylethyl)-2-sulfanylbenzamide
CID 113218601
2-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 42702795
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
N-[2-(diethylamino)ethyl]-N'-[(1S)-1-phenylethyl]butanediamide
CID 41165153
3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide
CID 139504582
N-[(1S)-1-phenylethyl]-2-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]diselanyl]benzamide
CID 10531743

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 139247725) is 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide is CC(NC(=O)c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)CCN(CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)CCNC(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2O)c1O)c1ccccc1.
What is the InChIKey of 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The InChIKey is CZZJWJRUOHZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H80N10O12/c1-47(51-21-9-5-10-22-51)79-71(93)59-33-17-29-55(63(59)85)67(89)75-37-41-83(42-38-76-68(90)56-30-18-34-60(64(56)86)72(94)80-48(2)52-23-11-6-12-24-52)45-46-84(43-39-77-69(91)57-31-19-35-61(65(57)87)73(95)81-49(3)53-25-13-7-14-26-53)44-40-78-70(92)58-32-20-36-62(66(58)88)74(96)82-50(4)54-27-15-8-16-28-54/h5-36,47-50,85-88H,37-46H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96).
What are the key properties of 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 1301.51 g/mol, XLogP of 8.10, 31 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 139247725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).