(3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C94H129N25O20S — CID 121386349

About (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 121386349) has the molecular formula C94H129N25O20S and a molecular weight of 1961.29 g/mol. Its IUPAC name is (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 121386349
• Molecular Formula: C94H129N25O20S
• Molecular Weight: 1961.29 g/mol
• Exact Mass: 1959.96
• IUPAC Name: (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCNC(=O)c2ccco2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C94H129N25O20S/c1-8-10-26-62-81(126)107-63(29-19-34-101-94(97)98)82(127)116-72(80(125)104-47-77(96)122)49-140-50-78(123)106-68(39-54-22-13-12-14-23-54)91(136)117(6)53(5)79(124)113-70(43-76(95)121)93(138)119-36-20-31-74(119)89(134)112-67(42-57-46-99-51-105-57)86(131)110-65(38-52(3)4)84(129)108-64(33-35-100-90(135)75-32-21-37-139-75)83(128)111-66(40-55-44-102-60-27-17-15-24-58(55)60)85(130)115-71(48-120)87(132)114-69(41-56-45-103-61-28-18-16-25-59(56)61)92(137)118(7)73(30-11-9-2)88(133)109-62/h12-18,21-25,27-28,32,37,44-46,51-53,62-74,102-103,120H,8-11,19-20,26,29-31,33-36,38-43,47-50H2,1-7H3,(H2,95,121)(H2,96,122)(H,99,105)(H,100,135)(H,104,125)(H,106,123)(H,107,126)(H,108,129)(H,109,133)(H,110,131)(H,111,128)(H,112,134)(H,113,124)(H,114,132)(H,115,130)(H,116,127)(H4,97,98,101)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72?,73-,74-/m0/s1
• InChIKey: YTOYEUSNRKLKNK-BLOGXKLBSA-N
• XLogP: -2.04
• TPSA: 680.94 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.29
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 121386349) is (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCNC(=O)c2ccco2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is YTOYEUSNRKLKNK-BLOGXKLBSA-N. The full InChI is InChI=1S/C94H129N25O20S/c1-8-10-26-62-81(126)107-63(29-19-34-101-94(97)98)82(127)116-72(80(125)104-47-77(96)122)49-140-50-78(123)106-68(39-54-22-13-12-14-23-54)91(136)117(6)53(5)79(124)113-70(43-76(95)121)93(138)119-36-20-31-74(119)89(134)112-67(42-57-46-99-51-105-57)86(131)110-65(38-52(3)4)84(129)108-64(33-35-100-90(135)75-32-21-37-139-75)83(128)111-66(40-55-44-102-60-27-17-15-24-58(55)60)85(130)115-71(48-120)87(132)114-69(41-56-45-103-61-28-18-16-25-59(56)61)92(137)118(7)73(30-11-9-2)88(133)109-62/h12-18,21-25,27-28,32,37,44-46,51-53,62-74,102-103,120H,8-11,19-20,26,29-31,33-36,38-43,47-50H2,1-7H3,(H2,95,121)(H2,96,122)(H,99,105)(H,100,135)(H,104,125)(H,106,123)(H,107,126)(H,108,129)(H,109,133)(H,110,131)(H,111,128)(H,112,134)(H,113,124)(H,114,132)(H,115,130)(H,116,127)(H4,97,98,101)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72?,73-,74-/m0/s1.

What are the key properties of (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1961.29 g/mol, XLogP of -2.04, 30 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-36-[2-(furan-2-carbonylamino)ethyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,25-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 121386349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).