2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

C43H43N9O7 — CID 71551087

IUPAC2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
SMILESNc1ccccc1C(=O)NC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C43H43N9O7/c44-31-10-4-1-9-30(31)39(55)47-22-37-43(59)51-35(18-25-20-45-32-11-5-2-7-28(25)32)40(56)48-23-38(54)49-36(19-26-21-46-33-12-6-3-8-29(26)33)42(58)50-34(41(57)52-37)17-24-13-15-27(53)16-14-24/h1-16,20-21,34-37,45-46,53H,17-19,22-23,44H2,(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,59)(H,52,57)/t34-,35-,36-,37-/m0/s1
InChIKeyFRFCDQHEOOJYCZ-BQYLNSIHSA-N
MW797.87 g/mol
LogP1.46
Rot. Bonds9

About 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (PubChem CID 71551087) has the molecular formula C43H43N9O7 and a molecular weight of 797.87 g/mol. Its IUPAC name is 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
PubChem CID71551087
Molecular FormulaC43H43N9O7
Molecular Weight797.87 g/mol
Exact Mass797.33
IUPAC Name2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
SMILESNc1ccccc1C(=O)NC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C43H43N9O7/c44-31-10-4-1-9-30(31)39(55)47-22-37-43(59)51-35(18-25-20-45-32-11-5-2-7-28(25)32)40(56)48-23-38(54)49-36(19-26-21-46-33-12-6-3-8-29(26)33)42(58)50-34(41(57)52-37)17-24-13-15-27(53)16-14-24/h1-16,20-21,34-37,45-46,53H,17-19,22-23,44H2,(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,59)(H,52,57)/t34-,35-,36-,37-/m0/s1
InChIKeyFRFCDQHEOOJYCZ-BQYLNSIHSA-N
XLogP1.46
TPSA252.43 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 51.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide with MolForge

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Related Compounds

2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
CID 71551206
2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
CID 71551032
2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
CID 71551269
2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
CID 71551145
2-amino-N-[[(2S,5R,11S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
CID 71551863
2-[3-[(5R,11R)-14-benzyl-11-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 140752504
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-3,12-bis[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 46225602
(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
CID 101353219
(1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone
CID 72736439
(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 72704163
2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?
The IUPAC name of 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (CID 71551087) is 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.
What is the SMILES notation for 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?
The canonical SMILES for 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is Nc1ccccc1C(=O)NC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?
The InChIKey is FRFCDQHEOOJYCZ-BQYLNSIHSA-N. The full InChI is InChI=1S/C43H43N9O7/c44-31-10-4-1-9-30(31)39(55)47-22-37-43(59)51-35(18-25-20-45-32-11-5-2-7-28(25)32)40(56)48-23-38(54)49-36(19-26-21-46-33-12-6-3-8-29(26)33)42(58)50-34(41(57)52-37)17-24-13-15-27(53)16-14-24/h1-16,20-21,34-37,45-46,53H,17-19,22-23,44H2,(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,59)(H,52,57)/t34-,35-,36-,37-/m0/s1.
What are the key properties of 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?
2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide has a molecular weight of 797.87 g/mol, XLogP of 1.46, 9 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2S,5S,11S,14S)-14-[(4-hydroxyphenyl)methyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is sourced from PubChem (CID 71551087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).