2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide

C40H40N6O4S2 — CID 5328584

IUPAC2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide
SMILESCC(=O)NC(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C40H40N6O4S2/c1-25(47)43-35(37(49)41-23-27-13-5-3-6-14-27)21-31-29-17-9-11-19-33(29)45-39(31)51-52-40-32(30-18-10-12-20-34(30)46-40)22-36(44-26(2)48)38(50)42-24-28-15-7-4-8-16-28/h3-20,35-36,45-46H,21-24H2,1-2H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)
InChIKeyMTTNYIXYAZMASA-UHFFFAOYSA-N
MW732.93 g/mol
LogP6.18
Rot. Bonds15

About 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide

2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide (PubChem CID 5328584) has the molecular formula C40H40N6O4S2 and a molecular weight of 732.93 g/mol. Its IUPAC name is 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide
PubChem CID5328584
Molecular FormulaC40H40N6O4S2
Molecular Weight732.93 g/mol
Exact Mass732.26
IUPAC Name2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide
SMILESCC(=O)NC(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C40H40N6O4S2/c1-25(47)43-35(37(49)41-23-27-13-5-3-6-14-27)21-31-29-17-9-11-19-33(29)45-39(31)51-52-40-32(30-18-10-12-20-34(30)46-40)22-36(44-26(2)48)38(50)42-24-28-15-7-4-8-16-28/h3-20,35-36,45-46H,21-24H2,1-2H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)
InChIKeyMTTNYIXYAZMASA-UHFFFAOYSA-N
XLogP6.18
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide?
The IUPAC name of 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide (CID 5328584) is 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide.
What is the SMILES notation for 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide?
The canonical SMILES for 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide is CC(=O)NC(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide?
The InChIKey is MTTNYIXYAZMASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O4S2/c1-25(47)43-35(37(49)41-23-27-13-5-3-6-14-27)21-31-29-17-9-11-19-33(29)45-39(31)51-52-40-32(30-18-10-12-20-34(30)46-40)22-36(44-26(2)48)38(50)42-24-28-15-7-4-8-16-28/h3-20,35-36,45-46H,21-24H2,1-2H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48).
What are the key properties of 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide?
2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide has a molecular weight of 732.93 g/mol, XLogP of 6.18, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-[[3-[2-acetamido-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-benzylpropanamide is sourced from PubChem (CID 5328584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).