2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid

C76H103N19O16S — CID 152901894

About 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid

2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid (PubChem CID 152901894) has the molecular formula C76H103N19O16S and a molecular weight of 1570.84 g/mol. Its IUPAC name is 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid
• PubChem CID: 152901894
• Molecular Formula: C76H103N19O16S
• Molecular Weight: 1570.84 g/mol
• Exact Mass: 1569.76
• IUPAC Name: 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C76H103N19O16S/c1-39(2)62-74(110)92-58(65(78)101)37-112-38-60(98)86-53(29-42-24-25-43-16-7-8-17-44(43)28-42)69(105)87-52(23-15-27-81-76(79)80)68(104)91-57(36-96)66(102)84-35-59(97)85-51(22-13-14-26-77)67(103)89-56(32-61(99)100)70(106)88-54(30-45-33-82-49-20-11-9-18-47(45)49)71(107)94-64(41(5)6)75(111)95-63(40(3)4)73(109)90-55(72(108)93-62)31-46-34-83-50-21-12-10-19-48(46)50/h7-12,16-21,24-25,28,33-34,39-41,51-58,62-64,82-83,96H,13-15,22-23,26-27,29-32,35-38,77H2,1-6H3,(H2,78,101)(H,84,102)(H,85,97)(H,86,98)(H,87,105)(H,88,106)(H,89,103)(H,90,109)(H,91,104)(H,92,110)(H,93,108)(H,94,107)(H,95,111)(H,99,100)(H4,79,80,81)/t51-,52-,53-,54-,55+,56-,57-,58-,62-,63-,64-/m0/s1
• InChIKey: UFMORZNMAHYSJH-RSRRBRPVSA-N
• XLogP: -1.66
• TPSA: 569.32 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.84
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	18

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 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid (CID 152901894) is 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC1=O.

What is the InChIKey of 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid?

The InChIKey is UFMORZNMAHYSJH-RSRRBRPVSA-N. The full InChI is InChI=1S/C76H103N19O16S/c1-39(2)62-74(110)92-58(65(78)101)37-112-38-60(98)86-53(29-42-24-25-43-16-7-8-17-44(43)28-42)69(105)87-52(23-15-27-81-76(79)80)68(104)91-57(36-96)66(102)84-35-59(97)85-51(22-13-14-26-77)67(103)89-56(32-61(99)100)70(106)88-54(30-45-33-82-49-20-11-9-18-47(45)49)71(107)94-64(41(5)6)75(111)95-63(40(3)4)73(109)90-55(72(108)93-62)31-46-34-83-50-21-12-10-19-48(46)50/h7-12,16-21,24-25,28,33-34,39-41,51-58,62-64,82-83,96H,13-15,22-23,26-27,29-32,35-38,77H2,1-6H3,(H2,78,101)(H,84,102)(H,85,97)(H,86,98)(H,87,105)(H,88,106)(H,89,103)(H,90,109)(H,91,104)(H,92,110)(H,93,108)(H,94,107)(H,95,111)(H,99,100)(H4,79,80,81)/t51-,52-,53-,54-,55+,56-,57-,58-,62-,63-,64-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid?

2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid has a molecular weight of 1570.84 g/mol, XLogP of -1.66, 21 rotatable bonds, 21 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,17S,20S,23S,26S,29S,32R,35S,38R)-17-(4-aminobutyl)-8-(3-carbamimidamidopropyl)-38-carbamoyl-11-(hydroxymethyl)-23,32-bis(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-26,29,35-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-20-yl]acetic acid is sourced from PubChem (CID 152901894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).