2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine

C45H75N13O11 — CID 143560140

IUPAC2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C45H75N13O11/c1-9-25(8)34-43(68)55-33(23(4)5)42(67)51-19-30(60)50-20-31(61)52-29(21-59)40(65)57-35(26-14-11-10-12-15-26)32(46)41(66)58-36(37(62)24(6)7)44(69)54-28(18-22(2)3)39(64)53-27(38(63)56-34)16-13-17-49-45(47)48/h10-12,14-15,22-25,27-29,32-37,59,62H,9,13,16-21,46H2,1-8H3,(H,50,60)(H,51,67)(H,52,61)(H,53,64)(H,54,69)(H,55,68)(H,56,63)(H,57,65)(H,58,66)(H4,47,48,49)/t25-,27+,28?,29?,32-,33-,34-,35+,36-,37+/m0/s1
InChIKeyOAMAXZMBASRINI-FIBMOHCNSA-N
MW974.17 g/mol
LogP-3.86
Rot. Bonds13

About 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine

2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine (PubChem CID 143560140) has the molecular formula C45H75N13O11 and a molecular weight of 974.17 g/mol. Its IUPAC name is 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine
PubChem CID143560140
Molecular FormulaC45H75N13O11
Molecular Weight974.17 g/mol
Exact Mass973.57
IUPAC Name2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C45H75N13O11/c1-9-25(8)34-43(68)55-33(23(4)5)42(67)51-19-30(60)50-20-31(61)52-29(21-59)40(65)57-35(26-14-11-10-12-15-26)32(46)41(66)58-36(37(62)24(6)7)44(69)54-28(18-22(2)3)39(64)53-27(38(63)56-34)16-13-17-49-45(47)48/h10-12,14-15,22-25,27-29,32-37,59,62H,9,13,16-21,46H2,1-8H3,(H,50,60)(H,51,67)(H,52,61)(H,53,64)(H,54,69)(H,55,68)(H,56,63)(H,57,65)(H,58,66)(H4,47,48,49)/t25-,27+,28?,29?,32-,33-,34-,35+,36-,37+/m0/s1
InChIKeyOAMAXZMBASRINI-FIBMOHCNSA-N
XLogP-3.86
TPSA392.78 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.17
LogP ≤ 5-3.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine with MolForge

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Related Compounds

(2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide
CID 59302418
2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10326645
2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10508219
(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane
CID 158883621
(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)
CID 24880303
2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 102015235
tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 89155212
(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide
CID 59302400
(2R)-2-amino-N-[(2S)-1-[[(3S,15S,18R,21S,24S,27S,28R)-6-(2-amino-1-hydroxy-2-oxoethyl)-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 170255932
(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102237315
2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10371769
(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide
CID 59709674

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine (CID 143560140) is 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine?
The InChIKey is OAMAXZMBASRINI-FIBMOHCNSA-N. The full InChI is InChI=1S/C45H75N13O11/c1-9-25(8)34-43(68)55-33(23(4)5)42(67)51-19-30(60)50-20-31(61)52-29(21-59)40(65)57-35(26-14-11-10-12-15-26)32(46)41(66)58-36(37(62)24(6)7)44(69)54-28(18-22(2)3)39(64)53-27(38(63)56-34)16-13-17-49-45(47)48/h10-12,14-15,22-25,27-29,32-37,59,62H,9,13,16-21,46H2,1-8H3,(H,50,60)(H,51,67)(H,52,61)(H,53,64)(H,54,69)(H,55,68)(H,56,63)(H,57,65)(H,58,66)(H4,47,48,49)/t25-,27+,28?,29?,32-,33-,34-,35+,36-,37+/m0/s1.
What are the key properties of 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine?
2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine has a molecular weight of 974.17 g/mol, XLogP of -3.86, 13 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,8R,11S,14S,26R,27S)-27-amino-11-[(2S)-butan-2-yl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-8-yl]propyl]guanidine is sourced from PubChem (CID 143560140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).