(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid

C59H85N15O20S2 — CID 138737284

IUPAC(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid
SMILESCC(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)C(=O)NCCOCCOCCNC(=O)CN1CCCN(CC(=O)O)CCCN(CC(=O)O)CC1)C(=O)O)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C59H85N15O20S2/c1-59(39-10-14-42(75)15-11-39,40-12-16-43(76)17-13-40)19-18-48(78)64-45(55(87)88)33-50(80)65-46(56(89)90)34-49(79)63-44(8-2-3-26-74-35-41(67-70-74)7-4-9-47(77)66-57-68-69-58(95-57)96(60,91)92)54(86)62-21-30-94-32-31-93-29-20-61-51(81)36-72-24-5-22-71(37-52(82)83)23-6-25-73(28-27-72)38-53(84)85/h10-17,35,44-46,75-76H,2-9,18-34,36-38H2,1H3,(H,61,81)(H,62,86)(H,63,79)(H,64,78)(H,65,80)(H,82,83)(H,84,85)(H,87,88)(H,89,90)(H2,60,91,92)(H,66,68,77)/t44-,45-,46-/m0/s1
InChIKeyIMBXHCZLICFJDQ-LCALOIESSA-N
MW1388.55 g/mol
LogP-1.36
Rot. Bonds41

About (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid

(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid (PubChem CID 138737284) has the molecular formula C59H85N15O20S2 and a molecular weight of 1388.55 g/mol. Its IUPAC name is (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid
PubChem CID138737284
Molecular FormulaC59H85N15O20S2
Molecular Weight1388.55 g/mol
Exact Mass1387.55
IUPAC Name(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid
SMILESCC(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)C(=O)NCCOCCOCCNC(=O)CN1CCCN(CC(=O)O)CCCN(CC(=O)O)CC1)C(=O)O)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C59H85N15O20S2/c1-59(39-10-14-42(75)15-11-39,40-12-16-43(76)17-13-40)19-18-48(78)64-45(55(87)88)33-50(80)65-46(56(89)90)34-49(79)63-44(8-2-3-26-74-35-41(67-70-74)7-4-9-47(77)66-57-68-69-58(95-57)96(60,91)92)54(86)62-21-30-94-32-31-93-29-20-61-51(81)36-72-24-5-22-71(37-52(82)83)23-6-25-73(28-27-72)38-53(84)85/h10-17,35,44-46,75-76H,2-9,18-34,36-38H2,1H3,(H,61,81)(H,62,86)(H,63,79)(H,64,78)(H,65,80)(H,82,83)(H,84,85)(H,87,88)(H,89,90)(H2,60,91,92)(H,66,68,77)/t44-,45-,46-/m0/s1
InChIKeyIMBXHCZLICFJDQ-LCALOIESSA-N
XLogP-1.36
TPSA509.09 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds41
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.55
LogP ≤ 5-1.36
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid (CID 138737284) is (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid is CC(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)C(=O)NCCOCCOCCNC(=O)CN1CCCN(CC(=O)O)CCCN(CC(=O)O)CC1)C(=O)O)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid?
The InChIKey is IMBXHCZLICFJDQ-LCALOIESSA-N. The full InChI is InChI=1S/C59H85N15O20S2/c1-59(39-10-14-42(75)15-11-39,40-12-16-43(76)17-13-40)19-18-48(78)64-45(55(87)88)33-50(80)65-46(56(89)90)34-49(79)63-44(8-2-3-26-74-35-41(67-70-74)7-4-9-47(77)66-57-68-69-58(95-57)96(60,91)92)54(86)62-21-30-94-32-31-93-29-20-61-51(81)36-72-24-5-22-71(37-52(82)83)23-6-25-73(28-27-72)38-53(84)85/h10-17,35,44-46,75-76H,2-9,18-34,36-38H2,1H3,(H,61,81)(H,62,86)(H,63,79)(H,64,78)(H,65,80)(H,82,83)(H,84,85)(H,87,88)(H,89,90)(H2,60,91,92)(H,66,68,77)/t44-,45-,46-/m0/s1.
What are the key properties of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid?
(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid has a molecular weight of 1388.55 g/mol, XLogP of -1.36, 41 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[2-[[2-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 138737284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).