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

C41H46N6O5 — CID 10439730

IUPAC(2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIInChI=1S/C41H46N6O5/c1-45-25-29(31-15-9-10-16-35(31)45)22-32(42-36(48)23-34-41(52)47-30-19-17-28(18-20-30)37(47)39(50)44-34)38(49)43-33(21-26-11-5-3-6-12-26)40(51)46(2)24-27-13-7-4-8-14-27/h3-16,25,28,30,32-34,37H,17-24H2,1-2H3,(H,42,48)(H,43,49)(H,44,50)/t28?,30?,32-,33+,34+,37+/m1/s1
InChIKeyOZQNRPOHMYPZKM-LRAUYJCASA-N
MW702.86 g/mol
LogP3.25
Rot. Bonds12

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

(2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 10439730) has the molecular formula C41H46N6O5 and a molecular weight of 702.86 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID10439730
Molecular FormulaC41H46N6O5
Molecular Weight702.86 g/mol
Exact Mass702.35
IUPAC Name(2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIInChI=1S/C41H46N6O5/c1-45-25-29(31-15-9-10-16-35(31)45)22-32(42-36(48)23-34-41(52)47-30-19-17-28(18-20-30)37(47)39(50)44-34)38(49)43-33(21-26-11-5-3-6-12-26)40(51)46(2)24-27-13-7-4-8-14-27/h3-16,25,28,30,32-34,37H,17-24H2,1-2H3,(H,42,48)(H,43,49)(H,44,50)/t28?,30?,32-,33+,34+,37+/m1/s1
InChIKeyOZQNRPOHMYPZKM-LRAUYJCASA-N
XLogP3.25
TPSA132.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.86
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide (CID 10439730) is (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O.
What is the InChIKey of (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is OZQNRPOHMYPZKM-LRAUYJCASA-N. The full InChI is InChI=1S/C41H46N6O5/c1-45-25-29(31-15-9-10-16-35(31)45)22-32(42-36(48)23-34-41(52)47-30-19-17-28(18-20-30)37(47)39(50)44-34)38(49)43-33(21-26-11-5-3-6-12-26)40(51)46(2)24-27-13-7-4-8-14-27/h3-16,25,28,30,32-34,37H,17-24H2,1-2H3,(H,42,48)(H,43,49)(H,44,50)/t28?,30?,32-,33+,34+,37+/m1/s1.
What are the key properties of (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 702.86 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[(2R)-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 10439730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).