(2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide

C42H46N6O6 — CID 10259370

IUPAC(2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide
SMILESCC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C42H46N6O6/c1-26(49)47-25-30(32-15-9-10-16-36(32)47)22-33(43-37(50)23-35-42(54)48-31-19-17-29(18-20-31)38(48)40(52)45-35)39(51)44-34(21-27-11-5-3-6-12-27)41(53)46(2)24-28-13-7-4-8-14-28/h3-16,25,29,31,33-35,38H,17-24H2,1-2H3,(H,43,50)(H,44,51)(H,45,52)/t29?,31?,33-,34+,35+,38+/m1/s1
InChIKeyNAPRVHFRCLJTHE-JWZGVHCRSA-N
MW730.87 g/mol
LogP3.37
Rot. Bonds12

About (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide

(2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide (PubChem CID 10259370) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide
PubChem CID10259370
Molecular FormulaC42H46N6O6
Molecular Weight730.87 g/mol
Exact Mass730.35
IUPAC Name(2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide
SMILESCC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C42H46N6O6/c1-26(49)47-25-30(32-15-9-10-16-36(32)47)22-33(43-37(50)23-35-42(54)48-31-19-17-29(18-20-31)38(48)40(52)45-35)39(51)44-34(21-27-11-5-3-6-12-27)41(53)46(2)24-28-13-7-4-8-14-28/h3-16,25,29,31,33-35,38H,17-24H2,1-2H3,(H,43,50)(H,44,51)(H,45,52)/t29?,31?,33-,34+,35+,38+/m1/s1
InChIKeyNAPRVHFRCLJTHE-JWZGVHCRSA-N
XLogP3.37
TPSA149.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.87
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide (CID 10259370) is (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide is CC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide?
The InChIKey is NAPRVHFRCLJTHE-JWZGVHCRSA-N. The full InChI is InChI=1S/C42H46N6O6/c1-26(49)47-25-30(32-15-9-10-16-36(32)47)22-33(43-37(50)23-35-42(54)48-31-19-17-29(18-20-31)38(48)40(52)45-35)39(51)44-34(21-27-11-5-3-6-12-27)41(53)46(2)24-28-13-7-4-8-14-28/h3-16,25,29,31,33-35,38H,17-24H2,1-2H3,(H,43,50)(H,44,51)(H,45,52)/t29?,31?,33-,34+,35+,38+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide?
(2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide has a molecular weight of 730.87 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-(1-acetylindol-3-yl)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]propanoyl]amino]-N-benzyl-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 10259370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).