acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C63H89N13O17S2 — CID 172884967

About acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 172884967) has the molecular formula C63H89N13O17S2 and a molecular weight of 1364.61 g/mol. Its IUPAC name is acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 172884967
• Molecular Formula: C63H89N13O17S2
• Molecular Weight: 1364.61 g/mol
• Exact Mass: 1363.59
• IUPAC Name: acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: CC(=O)O.C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSCC(C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C61H85N13O15S2.C2H4O2/c1-37(76)48(34-75)68-60(88)50-36-91-90-35-49(69-56(84)45(27-39-13-5-3-6-14-39)64-51(78)31-72-21-23-73(32-52(79)80)25-26-74(24-22-72)33-53(81)82)59(87)66-46(28-40-15-7-4-8-16-40)57(85)67-47(29-41-30-63-43-18-10-9-17-42(41)43)58(86)65-44(19-11-12-20-62)55(83)71-54(38(2)77)61(89)70-50;1-2(3)4/h3-10,13-18,30,37-38,44-50,54,63,75-77H,11-12,19-29,31-36,62H2,1-2H3,(H,64,78)(H,65,86)(H,66,87)(H,67,85)(H,68,88)(H,69,84)(H,70,89)(H,71,83)(H,79,80)(H,81,82);1H3,(H,3,4)/t37-,38-,44+,45-,46+,47?,48-,49?,50?,54?;/m1./s1
• InChIKey: AFRBIUFWYZNVIS-AHHKUXSTSA-N
• XLogP: -2.47
• TPSA: 456.92 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.61
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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 acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 172884967) is acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CC(=O)O.C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSCC(C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.

What is the InChIKey of acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is AFRBIUFWYZNVIS-AHHKUXSTSA-N. The full InChI is InChI=1S/C61H85N13O15S2.C2H4O2/c1-37(76)48(34-75)68-60(88)50-36-91-90-35-49(69-56(84)45(27-39-13-5-3-6-14-39)64-51(78)31-72-21-23-73(32-52(79)80)25-26-74(24-22-72)33-53(81)82)59(87)66-46(28-40-15-7-4-8-16-40)57(85)67-47(29-41-30-63-43-18-10-9-17-42(41)43)58(86)65-44(19-11-12-20-62)55(83)71-54(38(2)77)61(89)70-50;1-2(3)4/h3-10,13-18,30,37-38,44-50,54,63,75-77H,11-12,19-29,31-36,62H2,1-2H3,(H,64,78)(H,65,86)(H,66,87)(H,67,85)(H,68,88)(H,69,84)(H,70,89)(H,71,83)(H,79,80)(H,81,82);1H3,(H,3,4)/t37-,38-,44+,45-,46+,47?,48-,49?,50?,54?;/m1./s1.

What are the key properties of acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 1364.61 g/mol, XLogP of -2.47, 24 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[4-[2-[[(2R)-1-[[(10S,16S)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 172884967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).