3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

C24H36N6O5 — CID 171789851

IUPAC3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
SMILESCN[C@@H](C)C(=O)NC1CN(C(N)=O)CCC2CCC(C(N)=O)N2C1=O.c1ccc2c(c1)CCCO2
InChIInChI=1S/C15H26N6O4.C9H10O/c1-8(18-2)13(23)19-10-7-20(15(17)25)6-5-9-3-4-11(12(16)22)21(9)14(10)24;1-2-6-9-8(4-1)5-3-7-10-9/h8-11,18H,3-7H2,1-2H3,(H2,16,22)(H2,17,25)(H,19,23);1-2,4,6H,3,5,7H2/t8-,9?,10?,11?;/m0./s1
InChIKeyCPLRZKKTEMRYBZ-KSDITIHESA-N
MW488.59 g/mol
LogP-0.28
Rot. Bonds4

About 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (PubChem CID 171789851) has the molecular formula C24H36N6O5 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
PubChem CID171789851
Molecular FormulaC24H36N6O5
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
SMILESCN[C@@H](C)C(=O)NC1CN(C(N)=O)CCC2CCC(C(N)=O)N2C1=O.c1ccc2c(c1)CCCO2
InChIInChI=1S/C15H26N6O4.C9H10O/c1-8(18-2)13(23)19-10-7-20(15(17)25)6-5-9-3-4-11(12(16)22)21(9)14(10)24;1-2-6-9-8(4-1)5-3-7-10-9/h8-11,18H,3-7H2,1-2H3,(H2,16,22)(H2,17,25)(H,19,23);1-2,4,6H,3,5,7H2/t8-,9?,10?,11?;/m0./s1
InChIKeyCPLRZKKTEMRYBZ-KSDITIHESA-N
XLogP-0.28
TPSA160.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane
CID 171789941
(5S,8S,10aR)-3-(benzenesulfonyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 171790346
(5S,8S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 56945269
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790258
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(3-phenylpropanoyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172877
(5S,8S,10aR)-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790096
(5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 147341138
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfinyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058599
(4S,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
CID 131993211

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The IUPAC name of 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (CID 171789851) is 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.
What is the SMILES notation for 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The canonical SMILES for 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is CN[C@@H](C)C(=O)NC1CN(C(N)=O)CCC2CCC(C(N)=O)N2C1=O.c1ccc2c(c1)CCCO2.
What is the InChIKey of 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The InChIKey is CPLRZKKTEMRYBZ-KSDITIHESA-N. The full InChI is InChI=1S/C15H26N6O4.C9H10O/c1-8(18-2)13(23)19-10-7-20(15(17)25)6-5-9-3-4-11(12(16)22)21(9)14(10)24;1-2-6-9-8(4-1)5-3-7-10-9/h8-11,18H,3-7H2,1-2H3,(H2,16,22)(H2,17,25)(H,19,23);1-2,4,6H,3,5,7H2/t8-,9?,10?,11?;/m0./s1.
What are the key properties of 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide has a molecular weight of 488.59 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is sourced from PubChem (CID 171789851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).