2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid

C77H122N24O23S3 — CID 168730181

About 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid

2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid (PubChem CID 168730181) has the molecular formula C77H122N24O23S3 and a molecular weight of 1848.17 g/mol. Its IUPAC name is 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid
• PubChem CID: 168730181
• Molecular Formula: C77H122N24O23S3
• Molecular Weight: 1848.17 g/mol
• Exact Mass: 1846.83
• IUPAC Name: 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC1=O
• InChI: InChI=1S/C77H122N24O23S3/c1-7-9-16-44-63(112)96-51(29-60(108)109)70(119)93-48(26-38(5)6)67(116)101-55(74(123)94-49(27-39-30-86-41-18-12-11-15-40(39)41)68(117)88-42(61(79)110)21-22-57(78)104)34-126-127-35-56-75(124)98-53(32-103)72(121)90-45(17-10-8-2)64(113)95-50(28-59(106)107)69(118)92-47(25-37(3)4)66(115)99-54(33-125-36-58(105)87-43(62(111)100-56)19-13-23-84-76(80)81)73(122)91-46(20-14-24-85-77(82)83)65(114)97-52(31-102)71(120)89-44/h11-12,15,18,30,37-38,42-56,86,102-103H,7-10,13-14,16-17,19-29,31-36H2,1-6H3,(H2,78,104)(H2,79,110)(H,87,105)(H,88,117)(H,89,120)(H,90,121)(H,91,122)(H,92,118)(H,93,119)(H,94,123)(H,95,113)(H,96,112)(H,97,114)(H,98,124)(H,99,115)(H,100,111)(H,101,116)(H,106,107)(H,108,109)(H4,80,81,84)(H4,82,83,85)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-/m0/s1
• InChIKey: JODHTVWMCTZLDU-XZOXMTTLSA-N
• XLogP: -7.19
• TPSA: 777.33 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.17
LogP ≤ 5	-7.19
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid?

The IUPAC name of 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid (CID 168730181) is 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid.

What is the SMILES notation for 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid?

The canonical SMILES for 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC1=O.

What is the InChIKey of 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid?

The InChIKey is JODHTVWMCTZLDU-XZOXMTTLSA-N. The full InChI is InChI=1S/C77H122N24O23S3/c1-7-9-16-44-63(112)96-51(29-60(108)109)70(119)93-48(26-38(5)6)67(116)101-55(74(123)94-49(27-39-30-86-41-18-12-11-15-40(39)41)68(117)88-42(61(79)110)21-22-57(78)104)34-126-127-35-56-75(124)98-53(32-103)72(121)90-45(17-10-8-2)64(113)95-50(28-59(106)107)69(118)92-47(25-37(3)4)66(115)99-54(33-125-36-58(105)87-43(62(111)100-56)19-13-23-84-76(80)81)73(122)91-46(20-14-24-85-77(82)83)65(114)97-52(31-102)71(120)89-44/h11-12,15,18,30,37-38,42-56,86,102-103H,7-10,13-14,16-17,19-29,31-36H2,1-6H3,(H2,78,104)(H2,79,110)(H,87,105)(H,88,117)(H,89,120)(H,90,121)(H,91,122)(H,92,118)(H,93,119)(H,94,123)(H,95,113)(H,96,112)(H,97,114)(H,98,124)(H,99,115)(H,100,111)(H,101,116)(H,106,107)(H,108,109)(H4,80,81,84)(H4,82,83,85)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid?

2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid has a molecular weight of 1848.17 g/mol, XLogP of -7.19, 34 rotatable bonds, 28 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,6R,9S,12R,15S,18S,21S,24R,27S,30S,33S,36S,41S)-15,33-dibutyl-21,41-bis(3-carbamimidamidopropyl)-12-(carboxymethyl)-6-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-18,36-bis(hydroxymethyl)-9,27-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecaoxo-3,4,45-trithia-7,10,13,16,19,22,25,28,31,34,37,39,42-tridecazabicyclo[22.14.8]hexatetracontan-30-yl]acetic acid is sourced from PubChem (CID 168730181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).