(5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide

C28H35N5O5 — CID 90201960

IUPAC(5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
SMILESCC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CCCN(C(C)=O)[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
InChIInChI=1S/C28H35N5O5/c1-17(31(4)18(2)34)26(36)30-23-13-8-16-32(19(3)35)25-15-14-24(33(25)28(23)38)27(37)29-22-12-7-10-20-9-5-6-11-21(20)22/h5-7,9-12,17,23-25H,8,13-16H2,1-4H3,(H,29,37)(H,30,36)/t17-,23-,24?,25+/m0/s1
InChIKeyILMZGDJBGWZLET-LMJNJGBBSA-N
MW521.62 g/mol
LogP2.09
Rot. Bonds5

About (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide

(5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide (PubChem CID 90201960) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
PubChem CID90201960
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name(5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
SMILESCC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CCCN(C(C)=O)[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
InChIInChI=1S/C28H35N5O5/c1-17(31(4)18(2)34)26(36)30-23-13-8-16-32(19(3)35)25-15-14-24(33(25)28(23)38)27(37)29-22-12-7-10-20-9-5-6-11-21(20)22/h5-7,9-12,17,23-25H,8,13-16H2,1-4H3,(H,29,37)(H,30,36)/t17-,23-,24?,25+/m0/s1
InChIKeyILMZGDJBGWZLET-LMJNJGBBSA-N
XLogP2.09
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The IUPAC name of (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide (CID 90201960) is (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide.
What is the SMILES notation for (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The canonical SMILES for (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide is CC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CCCN(C(C)=O)[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O.
What is the InChIKey of (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The InChIKey is ILMZGDJBGWZLET-LMJNJGBBSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-17(31(4)18(2)34)26(36)30-23-13-8-16-32(19(3)35)25-15-14-24(33(25)28(23)38)27(37)29-22-12-7-10-20-9-5-6-11-21(20)22/h5-7,9-12,17,23-25H,8,13-16H2,1-4H3,(H,29,37)(H,30,36)/t17-,23-,24?,25+/m0/s1.
What are the key properties of (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
(5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10aR)-1-acetyl-5-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide is sourced from PubChem (CID 90201960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).