2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C53H75N11O22S2 — CID 162297465

IUPAC2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESNC(=O)[C@@H](CCCCNC(=S)Cc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)NC(=O)CNC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C53H75N11O22S2/c54-52(86)39(3-1-2-12-55-41(87)19-35-6-4-33(5-7-35)17-37(63(29-48(78)79)30-49(80)81)21-59(23-42(66)67)13-15-61(25-44(70)71)26-45(72)73)58-40(65)20-56-53(88)57-36-10-8-34(9-11-36)18-38(64(31-50(82)83)32-51(84)85)22-60(24-43(68)69)14-16-62(27-46(74)75)28-47(76)77/h4-11,37-39H,1-3,12-32H2,(H2,54,86)(H,55,87)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H2,56,57,88)/t37-,38?,39+/m0/s1
InChIKeyPEGCUJJNMAQWGO-HKSURBGOSA-N
MW1282.37 g/mol
LogP-3.25
Rot. Bonds48

About 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 162297465) has the molecular formula C53H75N11O22S2 and a molecular weight of 1282.37 g/mol. Its IUPAC name is 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID162297465
Molecular FormulaC53H75N11O22S2
Molecular Weight1282.37 g/mol
Exact Mass1281.45
IUPAC Name2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESNC(=O)[C@@H](CCCCNC(=S)Cc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)NC(=O)CNC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C53H75N11O22S2/c54-52(86)39(3-1-2-12-55-41(87)19-35-6-4-33(5-7-35)17-37(63(29-48(78)79)30-49(80)81)21-59(23-42(66)67)13-15-61(25-44(70)71)26-45(72)73)58-40(65)20-56-53(88)57-36-10-8-34(9-11-36)18-38(64(31-50(82)83)32-51(84)85)22-60(24-43(68)69)14-16-62(27-46(74)75)28-47(76)77/h4-11,37-39H,1-3,12-32H2,(H2,54,86)(H,55,87)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H2,56,57,88)/t37-,38?,39+/m0/s1
InChIKeyPEGCUJJNMAQWGO-HKSURBGOSA-N
XLogP-3.25
TPSA500.72 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.37
LogP ≤ 5-3.25
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 59029644
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 163276122
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
CID 163477255
(2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748409
2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 118565569
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585
2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 166950860
2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 44624688
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 146322794
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 163926057

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 162297465) is 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is NC(=O)[C@@H](CCCCNC(=S)Cc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)NC(=O)CNC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is PEGCUJJNMAQWGO-HKSURBGOSA-N. The full InChI is InChI=1S/C53H75N11O22S2/c54-52(86)39(3-1-2-12-55-41(87)19-35-6-4-33(5-7-35)17-37(63(29-48(78)79)30-49(80)81)21-59(23-42(66)67)13-15-61(25-44(70)71)26-45(72)73)58-40(65)20-56-53(88)57-36-10-8-34(9-11-36)18-38(64(31-50(82)83)32-51(84)85)22-60(24-43(68)69)14-16-62(27-46(74)75)28-47(76)77/h4-11,37-39H,1-3,12-32H2,(H2,54,86)(H,55,87)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H2,56,57,88)/t37-,38?,39+/m0/s1.
What are the key properties of 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1282.37 g/mol, XLogP of -3.25, 48 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 162297465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).