(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide

C34H41N7O7 — CID 127041939

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccncc2)NC1=O
InChIInChI=1S/C34H41N7O7/c35-26(17-21-4-8-24(42)9-5-21)31(45)39-27-3-1-2-14-37-30(44)20-38-32(46)28(18-22-6-10-25(43)11-7-22)40-34(48)29(41-33(27)47)19-23-12-15-36-16-13-23/h4-13,15-16,26-29,42-43H,1-3,14,17-20,35H2,(H,37,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/t26-,27+,28-,29-/m0/s1
InChIKeyBLASFSXXJLVBGD-CRNKYVSFSA-N
MW659.74 g/mol
LogP-0.28
Rot. Bonds8

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide (PubChem CID 127041939) has the molecular formula C34H41N7O7 and a molecular weight of 659.74 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide
PubChem CID127041939
Molecular FormulaC34H41N7O7
Molecular Weight659.74 g/mol
Exact Mass659.31
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccncc2)NC1=O
InChIInChI=1S/C34H41N7O7/c35-26(17-21-4-8-24(42)9-5-21)31(45)39-27-3-1-2-14-37-30(44)20-38-32(46)28(18-22-6-10-25(43)11-7-22)40-34(48)29(41-33(27)47)19-23-12-15-36-16-13-23/h4-13,15-16,26-29,42-43H,1-3,14,17-20,35H2,(H,37,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/t26-,27+,28-,29-/m0/s1
InChIKeyBLASFSXXJLVBGD-CRNKYVSFSA-N
XLogP-0.28
TPSA224.87 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 5-0.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide (CID 127041939) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccncc2)NC1=O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide?
The InChIKey is BLASFSXXJLVBGD-CRNKYVSFSA-N. The full InChI is InChI=1S/C34H41N7O7/c35-26(17-21-4-8-24(42)9-5-21)31(45)39-27-3-1-2-14-37-30(44)20-38-32(46)28(18-22-6-10-25(43)11-7-22)40-34(48)29(41-33(27)47)19-23-12-15-36-16-13-23/h4-13,15-16,26-29,42-43H,1-3,14,17-20,35H2,(H,37,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/t26-,27+,28-,29-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide has a molecular weight of 659.74 g/mol, XLogP of -0.28, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(6S,9S,12R)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-9-(pyridin-4-ylmethyl)-1,4,7,10-tetrazacyclohexadec-12-yl]propanamide is sourced from PubChem (CID 127041939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).