2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid

C55H88N16O14S2 — CID 11521013

About 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid

2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid (PubChem CID 11521013) has the molecular formula C55H88N16O14S2 and a molecular weight of 1261.54 g/mol. Its IUPAC name is 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid
• PubChem CID: 11521013
• Molecular Formula: C55H88N16O14S2
• Molecular Weight: 1261.54 g/mol
• Exact Mass: 1260.61
• IUPAC Name: 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C55H88N16O14S2/c1-5-29(4)45-55(85)69-39(23-30-25-62-33-13-7-6-12-31(30)33)53(83)65-34(14-8-10-20-56)48(78)66-36(16-18-42(59)72)50(80)64-35(15-9-11-21-57)49(79)68-40(24-44(74)75)54(84)67-38(22-28(2)3)52(82)70-41(46(61)76)27-87-86-26-32(58)47(77)63-37(51(81)71-45)17-19-43(60)73/h6-7,12-13,25,28-29,32,34-41,45,62H,5,8-11,14-24,26-27,56-58H2,1-4H3,(H2,59,72)(H2,60,73)(H2,61,76)(H,63,77)(H,64,80)(H,65,83)(H,66,78)(H,67,84)(H,68,79)(H,69,85)(H,70,82)(H,71,81)(H,74,75)/t29-,32+,34+,35+,36+,37+,38+,39+,40+,41+,45+/m0/s1
• InChIKey: MFYKSLBVXKGVOT-JYIDQWNISA-N
• XLogP: -3.36
• TPSA: 522.32 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.54
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid?

The IUPAC name of 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid (CID 11521013) is 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid.

What is the SMILES notation for 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid?

The canonical SMILES for 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid is CC[C@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid?

The InChIKey is MFYKSLBVXKGVOT-JYIDQWNISA-N. The full InChI is InChI=1S/C55H88N16O14S2/c1-5-29(4)45-55(85)69-39(23-30-25-62-33-13-7-6-12-31(30)33)53(83)65-34(14-8-10-20-56)48(78)66-36(16-18-42(59)72)50(80)64-35(15-9-11-21-57)49(79)68-40(24-44(74)75)54(84)67-38(22-28(2)3)52(82)70-41(46(61)76)27-87-86-26-32(58)47(77)63-37(51(81)71-45)17-19-43(60)73/h6-7,12-13,25,28-29,32,34-41,45,62H,5,8-11,14-24,26-27,56-58H2,1-4H3,(H2,59,72)(H2,60,73)(H2,61,76)(H,63,77)(H,64,80)(H,65,83)(H,66,78)(H,67,84)(H,68,79)(H,69,85)(H,70,82)(H,71,81)(H,74,75)/t29-,32+,34+,35+,36+,37+,38+,39+,40+,41+,45+/m0/s1.

What are the key properties of 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid?

2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid has a molecular weight of 1261.54 g/mol, XLogP of -3.36, 23 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid is sourced from PubChem (CID 11521013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).