(2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide

C46H77N11O11 — CID 162104056

IUPAC(2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide
SMILESCC(C)C[C@@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C46H77N11O11/c1-25(2)20-31-24-37(61)35(21-28-8-6-5-7-9-28)56-44(66)33(13-18-50)55-45(67)34(54-41(63)30(11-16-48)23-38(62)39(51)26(3)58)14-19-52-46(68)40(27(4)59)57-42(64)29(10-15-47)22-36(60)32(12-17-49)53-43(31)65/h5-9,25-27,29-35,39-40,58-59H,10-24,47-51H2,1-4H3,(H,52,68)(H,53,65)(H,54,63)(H,55,67)(H,56,66)(H,57,64)/t26-,27-,29-,30-,31-,32+,33+,34+,35-,39+,40+/m1/s1
InChIKeyZFGRHNRZBYWEPC-ODRCZLORSA-N
MW960.19 g/mol
LogP-3.57
Rot. Bonds19

About (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide

(2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide (PubChem CID 162104056) has the molecular formula C46H77N11O11 and a molecular weight of 960.19 g/mol. Its IUPAC name is (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide.

Molecular Properties

Compound Name(2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide
PubChem CID162104056
Molecular FormulaC46H77N11O11
Molecular Weight960.19 g/mol
Exact Mass959.58
IUPAC Name(2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide
SMILESCC(C)C[C@@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C46H77N11O11/c1-25(2)20-31-24-37(61)35(21-28-8-6-5-7-9-28)56-44(66)33(13-18-50)55-45(67)34(54-41(63)30(11-16-48)23-38(62)39(51)26(3)58)14-19-52-46(68)40(27(4)59)57-42(64)29(10-15-47)22-36(60)32(12-17-49)53-43(31)65/h5-9,25-27,29-35,39-40,58-59H,10-24,47-51H2,1-4H3,(H,52,68)(H,53,65)(H,54,63)(H,55,67)(H,56,66)(H,57,64)/t26-,27-,29-,30-,31-,32+,33+,34+,35-,39+,40+/m1/s1
InChIKeyZFGRHNRZBYWEPC-ODRCZLORSA-N
XLogP-3.57
TPSA396.37 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.19
LogP ≤ 5-3.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Analyze (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide with MolForge

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide
CID 10772239
(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide
CID 157091743
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxododecanamide
CID 160721526
(2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide
CID 165002758
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide
CID 159967532
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
CID 161497848
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxodecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxodecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
CID 161497846
(2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide
CID 157091744
(2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide
CID 53238802
(2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide
CID 159319930
(2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide
CID 162258289
(2S)-2,6-diamino-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
CID 42603717

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide?
The IUPAC name of (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide (CID 162104056) is (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide.
What is the SMILES notation for (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide?
The canonical SMILES for (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide is CC(C)C[C@@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide?
The InChIKey is ZFGRHNRZBYWEPC-ODRCZLORSA-N. The full InChI is InChI=1S/C46H77N11O11/c1-25(2)20-31-24-37(61)35(21-28-8-6-5-7-9-28)56-44(66)33(13-18-50)55-45(67)34(54-41(63)30(11-16-48)23-38(62)39(51)26(3)58)14-19-52-46(68)40(27(4)59)57-42(64)29(10-15-47)22-36(60)32(12-17-49)53-43(31)65/h5-9,25-27,29-35,39-40,58-59H,10-24,47-51H2,1-4H3,(H,52,68)(H,53,65)(H,54,63)(H,55,67)(H,56,66)(H,57,64)/t26-,27-,29-,30-,31-,32+,33+,34+,35-,39+,40+/m1/s1.
What are the key properties of (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide?
(2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide has a molecular weight of 960.19 g/mol, XLogP of -3.57, 19 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide is sourced from PubChem (CID 162104056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).