(5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C33H43N5O9 — CID 171790054

IUPAC(5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCc1oc(=O)oc1CN(C)[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2(O)CC2)CCC2(C)CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O
InChIInChI=1S/C33H43N5O9/c1-19(36(4)18-26-20(2)46-31(43)47-26)27(39)35-23-17-37(30(42)33(44)12-13-33)15-14-32(3)11-9-24(38(32)29(23)41)28(40)34-22-10-16-45-25-8-6-5-7-21(22)25/h5-8,19,22-24,44H,9-18H2,1-4H3,(H,34,40)(H,35,39)/t19-,22+,23-,24-,32?/m0/s1
InChIKeyFUTYMLMMXNWHGY-MGBCQHBPSA-N
MW653.73 g/mol
LogP0.99
Rot. Bonds8

About (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 171790054) has the molecular formula C33H43N5O9 and a molecular weight of 653.73 g/mol. Its IUPAC name is (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID171790054
Molecular FormulaC33H43N5O9
Molecular Weight653.73 g/mol
Exact Mass653.31
IUPAC Name(5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCc1oc(=O)oc1CN(C)[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2(O)CC2)CCC2(C)CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O
InChIInChI=1S/C33H43N5O9/c1-19(36(4)18-26-20(2)46-31(43)47-26)27(39)35-23-17-37(30(42)33(44)12-13-33)15-14-32(3)11-9-24(38(32)29(23)41)28(40)34-22-10-16-45-25-8-6-5-7-21(22)25/h5-8,19,22-24,44H,9-18H2,1-4H3,(H,34,40)(H,35,39)/t19-,22+,23-,24-,32?/m0/s1
InChIKeyFUTYMLMMXNWHGY-MGBCQHBPSA-N
XLogP0.99
TPSA174.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.73
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide with MolForge

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Related Compounds

(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790075
(7S,10S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-(1-hydroxycyclopropanecarbonyl)-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-5,9-diazatricyclo[7.3.0.01,3]dodecane-10-carboxamide
CID 171790091
2-[cyclohexylmethyl(methyl)amino]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 112814762
ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 174255368
(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
2-[[2-azaspiro[4.4]nonan-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041344
(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide
CID 146094021
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
2-[[2-azaspiro[4.5]decan-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041949
N-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 86918724
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoroacetyl)-5-[[(2S)-1-hydroxy-2-(propan-2-ylamino)propyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 174256084
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789957

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 171790054) is (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide is Cc1oc(=O)oc1CN(C)[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2(O)CC2)CCC2(C)CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O.
What is the InChIKey of (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is FUTYMLMMXNWHGY-MGBCQHBPSA-N. The full InChI is InChI=1S/C33H43N5O9/c1-19(36(4)18-26-20(2)46-31(43)47-26)27(39)35-23-17-37(30(42)33(44)12-13-33)15-14-32(3)11-9-24(38(32)29(23)41)28(40)34-22-10-16-45-25-8-6-5-7-21(22)25/h5-8,19,22-24,44H,9-18H2,1-4H3,(H,34,40)(H,35,39)/t19-,22+,23-,24-,32?/m0/s1.
What are the key properties of (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
(5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 653.73 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-hydroxycyclopropanecarbonyl)-10a-methyl-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 171790054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).