2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

C92H125N17O22S — CID 172541006

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (PubChem CID 172541006) has the molecular formula C92H125N17O22S and a molecular weight of 1853.18 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• PubChem CID: 172541006
• Molecular Formula: C92H125N17O22S
• Molecular Weight: 1853.18 g/mol
• Exact Mass: 1851.89
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• SMILES: Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC2=O)c1
• InChI: InChI=1S/C92H125N17O22S/c1-48(2)34-62-81(119)103-69(42-73(93)111)86(124)99-64(36-50(5)6)88(126)107-77(51(7)8)91(129)105-71(44-110)90(128)106-72(79(94)117)46-132-47-74(112)96-65(38-56-24-28-61(29-25-56)131-45-76(115)116)83(121)100-66(40-57-30-32-95-33-31-57)84(122)104-70(43-75(113)114)87(125)102-68(41-58-19-17-18-53(11)37-58)85(123)98-63(35-49(3)4)82(120)101-67(39-55-22-26-60(27-23-55)59-20-15-14-16-21-59)89(127)108-78(52(9)10)92(130)109(13)54(12)80(118)97-62/h14-33,37,48-52,54,62-72,77-78,110H,34-36,38-47H2,1-13H3,(H2,93,111)(H2,94,117)(H,96,112)(H,97,118)(H,98,123)(H,99,124)(H,100,121)(H,101,120)(H,102,125)(H,103,119)(H,104,122)(H,105,129)(H,106,128)(H,107,126)(H,108,127)(H,113,114)(H,115,116)/t54-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-/m0/s1
• InChIKey: MBHYZQWVOADADG-ZXCKDIETSA-N
• XLogP: -0.03
• TPSA: 601.74 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.18
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (CID 172541006) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid is Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC2=O)c1.

What is the InChIKey of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The InChIKey is MBHYZQWVOADADG-ZXCKDIETSA-N. The full InChI is InChI=1S/C92H125N17O22S/c1-48(2)34-62-81(119)103-69(42-73(93)111)86(124)99-64(36-50(5)6)88(126)107-77(51(7)8)91(129)105-71(44-110)90(128)106-72(79(94)117)46-132-47-74(112)96-65(38-56-24-28-61(29-25-56)131-45-76(115)116)83(121)100-66(40-57-30-32-95-33-31-57)84(122)104-70(43-75(113)114)87(125)102-68(41-58-19-17-18-53(11)37-58)85(123)98-63(35-49(3)4)82(120)101-67(39-55-22-26-60(27-23-55)59-20-15-14-16-21-59)89(127)108-78(52(9)10)92(130)109(13)54(12)80(118)97-62/h14-33,37,48-52,54,62-72,77-78,110H,34-36,38-47H2,1-13H3,(H2,93,111)(H2,94,117)(H,96,112)(H,97,118)(H,98,123)(H,99,124)(H,100,121)(H,101,120)(H,102,125)(H,103,119)(H,104,122)(H,105,129)(H,106,128)(H,107,126)(H,108,127)(H,113,114)(H,115,116)/t54-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid has a molecular weight of 1853.18 g/mol, XLogP of -0.03, 26 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-amino-2-oxoethyl)-44-carbamoyl-5-[[4-(carboxymethoxy)phenyl]methyl]-41-(hydroxymethyl)-25,26-dimethyl-14-[(3-methylphenyl)methyl]-17,29,35-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23,38-di(propan-2-yl)-8-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid is sourced from PubChem (CID 172541006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).