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

C26H37N5O4 — CID 144636491

IUPAC1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)NC1CCCN(C(C)=O)C2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C26H37N5O4/c1-16(27-3)24(33)29-21-12-7-15-30(17(2)32)23-14-13-22(31(23)26(21)35)25(34)28-20-11-6-9-18-8-4-5-10-19(18)20/h4-5,8,10,16,20-23,27H,6-7,9,11-15H2,1-3H3,(H,28,34)(H,29,33)/t16-,20?,21?,22?,23?/m0/s1
InChIKeyGQKHBNWZSAKNGT-DMABHKPASA-N
MW483.61 g/mol
LogP1.23
Rot. Bonds5

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

1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide (PubChem CID 144636491) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide.

Molecular Properties

Compound Name1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
PubChem CID144636491
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)NC1CCCN(C(C)=O)C2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C26H37N5O4/c1-16(27-3)24(33)29-21-12-7-15-30(17(2)32)23-14-13-22(31(23)26(21)35)25(34)28-20-11-6-9-18-8-4-5-10-19(18)20/h4-5,8,10,16,20-23,27H,6-7,9,11-15H2,1-3H3,(H,28,34)(H,29,33)/t16-,20?,21?,22?,23?/m0/s1
InChIKeyGQKHBNWZSAKNGT-DMABHKPASA-N
XLogP1.23
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
CID 146026932
(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 59415599
formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 146026924
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 131858992
(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 146026949
1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 87173153
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidin-3-yl]propanamide
CID 59415482
2-(methylamino)-N-[2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]piperidin-3-yl]propanamide
CID 68760408
1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 88947055
1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 53233595

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The IUPAC name of 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide (CID 144636491) is 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide.
What is the SMILES notation for 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The canonical SMILES for 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide is CN[C@@H](C)C(=O)NC1CCCN(C(C)=O)C2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O.
What is the InChIKey of 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The InChIKey is GQKHBNWZSAKNGT-DMABHKPASA-N. The full InChI is InChI=1S/C26H37N5O4/c1-16(27-3)24(33)29-21-12-7-15-30(17(2)32)23-14-13-22(31(23)26(21)35)25(34)28-20-11-6-9-18-8-4-5-10-19(18)20/h4-5,8,10,16,20-23,27H,6-7,9,11-15H2,1-3H3,(H,28,34)(H,29,33)/t16-,20?,21?,22?,23?/m0/s1.
What are the key properties of 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide has a molecular weight of 483.61 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide is sourced from PubChem (CID 144636491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).