(2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid

C33H42N4O10S7 — CID 58451978

IUPAC(2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid
SMILESCOC(=O)C(CSN[C@@H](CS)C(=O)S)NC(=O)C1CC(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C33H42N4O10S7/c1-46-31(41)25(17-51-37-24(16-49)33(43)50)34-29(39)22-13-23(30(40)35-26(32(42)47-2)18-52-53-36-21(14-38)15-48)28(20-11-7-4-8-12-20)54(44,45)27(22)19-9-5-3-6-10-19/h3-12,14,21-28,36-37,48-49H,13,15-18H2,1-2H3,(H,34,39)(H,35,40)(H,43,50)/t21-,22?,23?,24+,25?,26?,27?,28?/m1/s1
InChIKeyDYCNPLYNNNJUDY-MFLMQTPTSA-N
MW879.19 g/mol
LogP2.21
Rot. Bonds21

About (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid

(2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid (PubChem CID 58451978) has the molecular formula C33H42N4O10S7 and a molecular weight of 879.19 g/mol. Its IUPAC name is (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid
PubChem CID58451978
Molecular FormulaC33H42N4O10S7
Molecular Weight879.19 g/mol
Exact Mass878.09
IUPAC Name(2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid
SMILESCOC(=O)C(CSN[C@@H](CS)C(=O)S)NC(=O)C1CC(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C33H42N4O10S7/c1-46-31(41)25(17-51-37-24(16-49)33(43)50)34-29(39)22-13-23(30(40)35-26(32(42)47-2)18-52-53-36-21(14-38)15-48)28(20-11-7-4-8-12-20)54(44,45)27(22)19-9-5-3-6-10-19/h3-12,14,21-28,36-37,48-49H,13,15-18H2,1-2H3,(H,34,39)(H,35,40)(H,43,50)/t21-,22?,23?,24+,25?,26?,27?,28?/m1/s1
InChIKeyDYCNPLYNNNJUDY-MFLMQTPTSA-N
XLogP2.21
TPSA203.14 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.19
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
The IUPAC name of (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid (CID 58451978) is (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid.
What is the SMILES notation for (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
The canonical SMILES for (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid is COC(=O)C(CSN[C@@H](CS)C(=O)S)NC(=O)C1CC(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1.
What is the InChIKey of (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
The InChIKey is DYCNPLYNNNJUDY-MFLMQTPTSA-N. The full InChI is InChI=1S/C33H42N4O10S7/c1-46-31(41)25(17-51-37-24(16-49)33(43)50)34-29(39)22-13-23(30(40)35-26(32(42)47-2)18-52-53-36-21(14-38)15-48)28(20-11-7-4-8-12-20)54(44,45)27(22)19-9-5-3-6-10-19/h3-12,14,21-28,36-37,48-49H,13,15-18H2,1-2H3,(H,34,39)(H,35,40)(H,43,50)/t21-,22?,23?,24+,25?,26?,27?,28?/m1/s1.
What are the key properties of (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
(2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid has a molecular weight of 879.19 g/mol, XLogP of 2.21, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid is sourced from PubChem (CID 58451978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).