2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C30H42N6O8 — CID 10699031

IUPAC2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C30H42N6O8/c1-14(2)10-20-26(40)32-21(11-17-13-31-19-9-7-6-8-18(17)19)27(41)33-22(12-23(38)39)28(42)36-25(16(5)37)30(44)35-24(15(3)4)29(43)34-20/h6-9,13-16,20-22,24-25,31,37H,10-12H2,1-5H3,(H,32,40)(H,33,41)(H,34,43)(H,35,44)(H,36,42)(H,38,39)/t16-,20+,21-,22-,24-,25+/m1/s1
InChIKeyIVKKQHGJRRFSLY-JFIJZILISA-N
MW614.70 g/mol
LogP-0.29
Rot. Bonds8

About 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 10699031) has the molecular formula C30H42N6O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID10699031
Molecular FormulaC30H42N6O8
Molecular Weight614.70 g/mol
Exact Mass614.31
IUPAC Name2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C30H42N6O8/c1-14(2)10-20-26(40)32-21(11-17-13-31-19-9-7-6-8-18(17)19)27(41)33-22(12-23(38)39)28(42)36-25(16(5)37)30(44)35-24(15(3)4)29(43)34-20/h6-9,13-16,20-22,24-25,31,37H,10-12H2,1-5H3,(H,32,40)(H,33,41)(H,34,43)(H,35,44)(H,36,42)(H,38,39)/t16-,20+,21-,22-,24-,25+/m1/s1
InChIKeyIVKKQHGJRRFSLY-JFIJZILISA-N
XLogP-0.29
TPSA218.82 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 5-0.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877
2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10556386
(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone
CID 163367525
2-[(2S,5S,8S)-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9-trioxo-1,4,7-triazonan-2-yl]acetamide
CID 58652476
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
2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10532503
2-[(2S,5R,8S,11S,14R,17S)-5-[3-(carbamoylamino)propyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923951
(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
CID 164621496
2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
CID 16741430
2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 163061673
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 10699031) is 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is IVKKQHGJRRFSLY-JFIJZILISA-N. The full InChI is InChI=1S/C30H42N6O8/c1-14(2)10-20-26(40)32-21(11-17-13-31-19-9-7-6-8-18(17)19)27(41)33-22(12-23(38)39)28(42)36-25(16(5)37)30(44)35-24(15(3)4)29(43)34-20/h6-9,13-16,20-22,24-25,31,37H,10-12H2,1-5H3,(H,32,40)(H,33,41)(H,34,43)(H,35,44)(H,36,42)(H,38,39)/t16-,20+,21-,22-,24-,25+/m1/s1.
What are the key properties of 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 614.70 g/mol, XLogP of -0.29, 8 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 10699031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).