2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid

C46H70N12O11 — CID 167006160

IUPAC2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid
SMILESCC[C@H](C)CC(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O
InChIInChI=1S/C46H70N12O11/c1-5-26(3)19-37(60)52-30-15-10-11-18-50-40(63)34(22-36(48)59)55-45(68)35(23-38(61)62)56-44(67)33(21-29-24-49-25-51-29)54-43(66)32(20-28-13-8-7-9-14-28)57-46(69)39(27(4)6-2)58-42(65)31(16-12-17-47)53-41(30)64/h7-9,13-14,24-27,30-35,39H,5-6,10-12,15-23,47H2,1-4H3,(H2,48,59)(H,49,51)(H,50,63)(H,52,60)(H,53,64)(H,54,66)(H,55,68)(H,56,67)(H,57,69)(H,58,65)(H,61,62)/t26-,27-,30-,31+,32+,33-,34-,35+,39-/m0/s1
InChIKeyUCOOMWJSVDJZBM-IRXHXOSZSA-N
MW967.14 g/mol
LogP-1.54
Rot. Bonds17

About 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid

2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid (PubChem CID 167006160) has the molecular formula C46H70N12O11 and a molecular weight of 967.14 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid
PubChem CID167006160
Molecular FormulaC46H70N12O11
Molecular Weight967.14 g/mol
Exact Mass966.53
IUPAC Name2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid
SMILESCC[C@H](C)CC(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O
InChIInChI=1S/C46H70N12O11/c1-5-26(3)19-37(60)52-30-15-10-11-18-50-40(63)34(22-36(48)59)55-45(68)35(23-38(61)62)56-44(67)33(21-29-24-49-25-51-29)54-43(66)32(20-28-13-8-7-9-14-28)57-46(69)39(27(4)6-2)58-42(65)31(16-12-17-47)53-41(30)64/h7-9,13-14,24-27,30-35,39H,5-6,10-12,15-23,47H2,1-4H3,(H2,48,59)(H,49,51)(H,50,63)(H,52,60)(H,53,64)(H,54,66)(H,55,68)(H,56,67)(H,57,69)(H,58,65)(H,61,62)/t26-,27-,30-,31+,32+,33-,34-,35+,39-/m0/s1
InChIKeyUCOOMWJSVDJZBM-IRXHXOSZSA-N
XLogP-1.54
TPSA367.89 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.14
LogP ≤ 5-1.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid with MolForge

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Related Compounds

5-[[(2S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 142706376
(4S)-4-[[(2R)-2-[[2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9R,12R,15R,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 131675033
(4R)-4-[[(2S)-2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(9S,15S,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 166639426
(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 170454966
4-[[2-[[2-(1-amino-2-methylpent-4-enyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxohex-5-en-2-yl]amino]-5-oxopentanoic acid
CID 88855919
(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(2-carboxyethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 176738794
6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170455610
(4R)-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-(2-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 10464186
5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 85099484
2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
CID 11274558
5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 162882231
2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide
CID 21456406

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid?
The IUPAC name of 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid (CID 167006160) is 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid is CC[C@H](C)CC(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O.
What is the InChIKey of 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid?
The InChIKey is UCOOMWJSVDJZBM-IRXHXOSZSA-N. The full InChI is InChI=1S/C46H70N12O11/c1-5-26(3)19-37(60)52-30-15-10-11-18-50-40(63)34(22-36(48)59)55-45(68)35(23-38(61)62)56-44(67)33(21-29-24-49-25-51-29)54-43(66)32(20-28-13-8-7-9-14-28)57-46(69)39(27(4)6-2)58-42(65)31(16-12-17-47)53-41(30)64/h7-9,13-14,24-27,30-35,39H,5-6,10-12,15-23,47H2,1-4H3,(H2,48,59)(H,49,51)(H,50,63)(H,52,60)(H,53,64)(H,54,66)(H,55,68)(H,56,67)(H,57,69)(H,58,65)(H,61,62)/t26-,27-,30-,31+,32+,33-,34-,35+,39-/m0/s1.
What are the key properties of 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid?
2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid has a molecular weight of 967.14 g/mol, XLogP of -1.54, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-21-[[(3S)-3-methylpentanoyl]amino]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetic acid is sourced from PubChem (CID 167006160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).