(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide

C40H60N12O14 — CID 118566132

IUPAC(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N(C)CC(=O)N[C@@H](C(=O)NCC(N)=O)[C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C40H60N12O14/c1-5-19(2)33-39(65)47-23(10-11-27(41)55)35(61)48-25(15-28(42)56)36(62)49-26(40(66)52(4)18-32(60)50-34(20(3)53)38(64)45-17-29(43)57)16-44-30(58)12-13-31(59)46-24(37(63)51-33)14-21-6-8-22(54)9-7-21/h6-9,19-20,23-26,33-34,53-54H,5,10-18H2,1-4H3,(H2,41,55)(H2,42,56)(H2,43,57)(H,44,58)(H,45,64)(H,46,59)(H,47,65)(H,48,61)(H,49,62)(H,50,60)(H,51,63)/t19-,20-,23-,24-,25-,26-,33-,34+/m0/s1
InChIKeyNGKHYABAFITEFO-JBJWQRQDSA-N
MW932.99 g/mol
LogP-6.62
Rot. Bonds17

About (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide

(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide (PubChem CID 118566132) has the molecular formula C40H60N12O14 and a molecular weight of 932.99 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
PubChem CID118566132
Molecular FormulaC40H60N12O14
Molecular Weight932.99 g/mol
Exact Mass932.44
IUPAC Name(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N(C)CC(=O)N[C@@H](C(=O)NCC(N)=O)[C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C40H60N12O14/c1-5-19(2)33-39(65)47-23(10-11-27(41)55)35(61)48-25(15-28(42)56)36(62)49-26(40(66)52(4)18-32(60)50-34(20(3)53)38(64)45-17-29(43)57)16-44-30(58)12-13-31(59)46-24(37(63)51-33)14-21-6-8-22(54)9-7-21/h6-9,19-20,23-26,33-34,53-54H,5,10-18H2,1-4H3,(H2,41,55)(H2,42,56)(H2,43,57)(H,44,58)(H,45,64)(H,46,59)(H,47,65)(H,48,61)(H,49,62)(H,50,60)(H,51,63)/t19-,20-,23-,24-,25-,26-,33-,34+/m0/s1
InChIKeyNGKHYABAFITEFO-JBJWQRQDSA-N
XLogP-6.62
TPSA422.84 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.99
LogP ≤ 5-6.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide with MolForge

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Related Compounds

(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
CID 126705664
(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
CID 126705666
(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 135292651
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;hydrate
CID 159702995
14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 123712144
(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 135292600
(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 135292617
14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 123144593
(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 118426194
(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 135292703
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-cyclopropyl-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118569118
(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide
CID 165441893

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?
The IUPAC name of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide (CID 118566132) is (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide.
What is the SMILES notation for (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?
The canonical SMILES for (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N(C)CC(=O)N[C@@H](C(=O)NCC(N)=O)[C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?
The InChIKey is NGKHYABAFITEFO-JBJWQRQDSA-N. The full InChI is InChI=1S/C40H60N12O14/c1-5-19(2)33-39(65)47-23(10-11-27(41)55)35(61)48-25(15-28(42)56)36(62)49-26(40(66)52(4)18-32(60)50-34(20(3)53)38(64)45-17-29(43)57)16-44-30(58)12-13-31(59)46-24(37(63)51-33)14-21-6-8-22(54)9-7-21/h6-9,19-20,23-26,33-34,53-54H,5,10-18H2,1-4H3,(H2,41,55)(H2,42,56)(H2,43,57)(H,44,58)(H,45,64)(H,46,59)(H,47,65)(H,48,61)(H,49,62)(H,50,60)(H,51,63)/t19-,20-,23-,24-,25-,26-,33-,34+/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide?
(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide has a molecular weight of 932.99 g/mol, XLogP of -6.62, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R,3S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide is sourced from PubChem (CID 118566132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).