2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid

C44H60N10O11S — CID 102317856

About 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid

2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid (PubChem CID 102317856) has the molecular formula C44H60N10O11S and a molecular weight of 937.09 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid
• PubChem CID: 102317856
• Molecular Formula: C44H60N10O11S
• Molecular Weight: 937.09 g/mol
• Exact Mass: 936.42
• IUPAC Name: 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCCNc2c3ccccc3nc3ccccc23)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C44H60N10O11S/c1-3-24(2)37-44(65)52-32(21-36(58)59)42(63)51-31(20-35(56)57)41(62)50-30(17-8-10-18-45)40(61)53-33(22-66-23-34(55)54-37)43(64)49-29(39(46)60)16-9-11-19-47-38-25-12-4-6-14-27(25)48-28-15-7-5-13-26(28)38/h4-7,12-15,24,29-33,37H,3,8-11,16-23,45H2,1-2H3,(H2,46,60)(H,47,48)(H,49,64)(H,50,62)(H,51,63)(H,52,65)(H,53,61)(H,54,55)(H,56,57)(H,58,59)/t24-,29-,30-,31-,32-,33-,37-/m0/s1
• InChIKey: ADASDXBUFXHIKN-CKXQURGTSA-N
• XLogP: 0.24
• TPSA: 343.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.09
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid (CID 102317856) is 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCCNc2c3ccccc3nc3ccccc23)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid?

The InChIKey is ADASDXBUFXHIKN-CKXQURGTSA-N. The full InChI is InChI=1S/C44H60N10O11S/c1-3-24(2)37-44(65)52-32(21-36(58)59)42(63)51-31(20-35(56)57)41(62)50-30(17-8-10-18-45)40(61)53-33(22-66-23-34(55)54-37)43(64)49-29(39(46)60)16-9-11-19-47-38-25-12-4-6-14-27(25)48-28-15-7-5-13-26(28)38/h4-7,12-15,24,29-33,37H,3,8-11,16-23,45H2,1-2H3,(H2,46,60)(H,47,48)(H,49,64)(H,50,62)(H,51,63)(H,52,65)(H,53,61)(H,54,55)(H,56,57)(H,58,59)/t24-,29-,30-,31-,32-,33-,37-/m0/s1.

What are the key properties of 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid?

2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid has a molecular weight of 937.09 g/mol, XLogP of 0.24, 19 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,12S,15S)-3-[[(2S)-6-(acridin-9-ylamino)-1-amino-1-oxohexan-2-yl]carbamoyl]-6-(4-aminobutyl)-15-[(2S)-butan-2-yl]-12-(carboxymethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid is sourced from PubChem (CID 102317856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).