3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid

3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid (PubChem CID 177382330) has the molecular formula C82H116N22O21S3 and a molecular weight of 1842.16 g/mol. Its IUPAC name is 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid.

Molecular Properties

Compound Name	3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid
PubChem CID	177382330
Molecular Formula	C82H116N22O21S3
Molecular Weight	1842.16 g/mol
Exact Mass	1840.78
IUPAC Name	3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)CNC1=O
InChI	InChI=1S/C82H116N22O21S3/c1-44(2)30-56-75(119)94-55(20-22-69(111)112)74(118)99-60(34-70(113)114)79(123)101-63-40-128-29-25-68(110)104-42-102(41-103(43-104)67(109)24-28-127-39-62(91-45(3)105)80(124)95-54(19-21-64(83)106)73(117)97-59(78(122)96-56)33-48-36-89-52-17-10-8-15-50(48)52)66(108)23-27-126-38-61(71(84)115)100-76(120)57(31-46-12-5-4-6-13-46)92-65(107)37-90-72(116)53(18-11-26-87-82(85)86)93-77(121)58(98-81(63)125)32-47-35-88-51-16-9-7-14-49(47)51/h7-10,14-17,35-36,44,46,53-63,88-89H,4-6,11-13,18-34,37-43H2,1-3H3,(H2,83,106)(H2,84,115)(H,90,116)(H,91,105)(H,92,107)(H,93,121)(H,94,119)(H,95,124)(H,96,122)(H,97,117)(H,98,125)(H,99,118)(H,100,120)(H,101,123)(H,111,112)(H,113,114)(H4,85,86,87)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKey	RZOXXDXYHULMOO-AKSVVZABSA-N
XLogP	-2.96
TPSA	664.39 Å²
H-Bond Donors	21
H-Bond Acceptors	23
Rotatable Bonds	22
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.16
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	21
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'}

Analyze 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid (CID 177382330) is 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)CNC1=O.

What is the InChIKey of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

The InChIKey is RZOXXDXYHULMOO-AKSVVZABSA-N. The full InChI is InChI=1S/C82H116N22O21S3/c1-44(2)30-56-75(119)94-55(20-22-69(111)112)74(118)99-60(34-70(113)114)79(123)101-63-40-128-29-25-68(110)104-42-102(41-103(43-104)67(109)24-28-127-39-62(91-45(3)105)80(124)95-54(19-21-64(83)106)73(117)97-59(78(122)96-56)33-48-36-89-52-17-10-8-15-50(48)52)66(108)23-27-126-38-61(71(84)115)100-76(120)57(31-46-12-5-4-6-13-46)92-65(107)37-90-72(116)53(18-11-26-87-82(85)86)93-77(121)58(98-81(63)125)32-47-35-88-51-16-9-7-14-49(47)51/h7-10,14-17,35-36,44,46,53-63,88-89H,4-6,11-13,18-34,37-43H2,1-3H3,(H2,83,106)(H2,84,115)(H,90,116)(H,91,105)(H,92,107)(H,93,121)(H,94,119)(H,95,124)(H,96,122)(H,97,117)(H,98,125)(H,99,118)(H,100,120)(H,101,123)(H,111,112)(H,113,114)(H4,85,86,87)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid?

Where does this data come from?

All data for 3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42R)-9-acetamido-12-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-42-carbamoyl-24-(carboxymethyl)-39-(cyclohexylmethyl)-15,30-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-4,10,13,16,19,22,25,28,31,34,37,40,47,50-tetradecaoxo-7,44,53-trithia-1,3,11,14,17,20,23,26,29,32,35,38,41,48-tetradecazatricyclo[25.22.5.13,48]pentapentacontan-21-yl]propanoic acid is sourced from PubChem (CID 177382330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).