3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid

C90H127N23O29S — CID 174334113

About 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid

3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid (PubChem CID 174334113) has the molecular formula C90H127N23O29S and a molecular weight of 2027.20 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid
• PubChem CID: 174334113
• Molecular Formula: C90H127N23O29S
• Molecular Weight: 2027.20 g/mol
• Exact Mass: 2025.89
• IUPAC Name: 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid
• SMILES: CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@](C=O)(CC(=O)O)CN[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1)C(N)O
• InChI: InChI=1S/C90H127N23O29S/c1-4-69(120)95-30-14-13-22-55(77(94)130)103-71(122)41-98-70(121)40-99-79(132)64-43-143-44-72(123)104-59(32-49-16-7-5-8-17-49)83(136)108-62(35-68(93)119)85(138)107-60(33-50-18-9-6-10-19-50)82(135)102-52(24-29-73(124)125)39-97-58(36-74(126)127)81(134)105-56(25-27-66(91)117)80(133)110-63(42-114)86(139)101-47(2)78(131)112-90(46-115,37-75(128)129)45-100-76(48(3)116)88(141)109-61(34-51-38-96-54-21-12-11-20-53(51)54)84(137)106-57(26-28-67(92)118)89(142)113-31-15-23-65(113)87(140)111-64/h5-12,16-21,38,46-48,52,55-65,76-77,96-97,100,114,116,130H,4,13-15,22-37,39-45,94H2,1-3H3,(H2,91,117)(H2,92,118)(H2,93,119)(H,95,120)(H,98,121)(H,99,132)(H,101,139)(H,102,135)(H,103,122)(H,104,123)(H,105,134)(H,106,137)(H,107,138)(H,108,136)(H,109,141)(H,110,133)(H,111,140)(H,112,131)(H,124,125)(H,126,127)(H,128,129)/t47-,48+,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,76-,77?,90+/m0/s1
• InChIKey: HDBGOXLXZYNXSV-QTNKYCOOSA-N
• XLogP: -9.94
• TPSA: 841.61 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.20
LogP ≤ 5	-9.94
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid (CID 174334113) is 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid is CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@](C=O)(CC(=O)O)CN[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1)C(N)O.

What is the InChIKey of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

The InChIKey is HDBGOXLXZYNXSV-QTNKYCOOSA-N. The full InChI is InChI=1S/C90H127N23O29S/c1-4-69(120)95-30-14-13-22-55(77(94)130)103-71(122)41-98-70(121)40-99-79(132)64-43-143-44-72(123)104-59(32-49-16-7-5-8-17-49)83(136)108-62(35-68(93)119)85(138)107-60(33-50-18-9-6-10-19-50)82(135)102-52(24-29-73(124)125)39-97-58(36-74(126)127)81(134)105-56(25-27-66(91)117)80(133)110-63(42-114)86(139)101-47(2)78(131)112-90(46-115,37-75(128)129)45-100-76(48(3)116)88(141)109-61(34-51-38-96-54-21-12-11-20-53(51)54)84(137)106-57(26-28-67(92)118)89(142)113-31-15-23-65(113)87(140)111-64/h5-12,16-21,38,46-48,52,55-65,76-77,96-97,100,114,116,130H,4,13-15,22-37,39-45,94H2,1-3H3,(H2,91,117)(H2,92,118)(H2,93,119)(H,95,120)(H,98,121)(H,99,132)(H,101,139)(H,102,135)(H,103,122)(H,104,123)(H,105,134)(H,106,137)(H,107,138)(H,108,136)(H,109,141)(H,110,133)(H,111,140)(H,112,131)(H,124,125)(H,126,127)(H,128,129)/t47-,48+,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,76-,77?,90+/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid has a molecular weight of 2027.20 g/mol, XLogP of -9.94, 37 rotatable bonds, 28 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-42-[[2-[[2-[[(2S)-1-amino-1-hydroxy-6-(propanoylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-30,36-dibenzyl-12,24-bis(carboxymethyl)-12-formyl-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,29,32,35,38,44-dodecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid is sourced from PubChem (CID 174334113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).