(2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

C44H57AsN8O19S2-2 — CID 140544818

IUPAC(2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESO=C([O-])CNC(=O)C(CSCC(=O)Nc1ccc([As](O)O)cc1)NC(=O)CC[C@H](NC(=S)Nc1ccc(C[C@H](CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(=O)[O-]
InChIInChI=1S/C44H59AsN8O19S2/c54-34(49-31(42(68)46-16-36(56)57)23-74-24-35(55)47-27-11-7-26(8-12-27)45(71)72)14-13-30(43(69)70)50-44(73)48-28-9-5-25(6-10-28)15-29(51(18-37(58)59)19-38(60)61)17-52(20-39(62)63)32-3-1-2-4-33(32)53(21-40(64)65)22-41(66)67/h5-12,29-33,71-72H,1-4,13-24H2,(H,46,68)(H,47,55)(H,49,54)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,48,50,73)/p-2/t29-,30+,31?,32+,33+/m1/s1
InChIKeyICXGNSHGKYESIK-BNYUHHSCSA-L
MW1141.03 g/mol
LogP-5.17
Rot. Bonds33

About (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

(2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 140544818) has the molecular formula C44H57AsN8O19S2-2 and a molecular weight of 1141.03 g/mol. Its IUPAC name is (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID140544818
Molecular FormulaC44H57AsN8O19S2-2
Molecular Weight1141.03 g/mol
Exact Mass1140.24
IUPAC Name(2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESO=C([O-])CNC(=O)C(CSCC(=O)Nc1ccc([As](O)O)cc1)NC(=O)CC[C@H](NC(=S)Nc1ccc(C[C@H](CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(=O)[O-]
InChIInChI=1S/C44H59AsN8O19S2/c54-34(49-31(42(68)46-16-36(56)57)23-74-24-35(55)47-27-11-7-26(8-12-27)45(71)72)14-13-30(43(69)70)50-44(73)48-28-9-5-25(6-10-28)15-29(51(18-37(58)59)19-38(60)61)17-52(20-39(62)63)32-3-1-2-4-33(32)53(21-40(64)65)22-41(66)67/h5-12,29-33,71-72H,1-4,13-24H2,(H,46,68)(H,47,55)(H,49,54)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,48,50,73)/p-2/t29-,30+,31?,32+,33+/m1/s1
InChIKeyICXGNSHGKYESIK-BNYUHHSCSA-L
XLogP-5.17
TPSA428.30 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.03
LogP ≤ 5-5.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 140544818) is (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is O=C([O-])CNC(=O)C(CSCC(=O)Nc1ccc([As](O)O)cc1)NC(=O)CC[C@H](NC(=S)Nc1ccc(C[C@H](CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is ICXGNSHGKYESIK-BNYUHHSCSA-L. The full InChI is InChI=1S/C44H59AsN8O19S2/c54-34(49-31(42(68)46-16-36(56)57)23-74-24-35(55)47-27-11-7-26(8-12-27)45(71)72)14-13-30(43(69)70)50-44(73)48-28-9-5-25(6-10-28)15-29(51(18-37(58)59)19-38(60)61)17-52(20-39(62)63)32-3-1-2-4-33(32)53(21-40(64)65)22-41(66)67/h5-12,29-33,71-72H,1-4,13-24H2,(H,46,68)(H,47,55)(H,49,54)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,48,50,73)/p-2/t29-,30+,31?,32+,33+/m1/s1.
What are the key properties of (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
(2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1141.03 g/mol, XLogP of -5.17, 33 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 140544818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).