(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

C28H37N5O6 — CID 171790091

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2(O)CC2)CC2CC23CC[C@@H](C(=O)N[C@@H]2CCOc4ccccc42)N3C1=O
InChIInChI=1S/C28H37N5O6/c1-16(29-2)23(34)31-20-15-32(26(37)28(38)10-11-28)14-17-13-27(17)9-7-21(33(27)25(20)36)24(35)30-19-8-12-39-22-6-4-3-5-18(19)22/h3-6,16-17,19-21,29,38H,7-15H2,1-2H3,(H,30,35)(H,31,34)/t16-,17?,19+,20-,21-,27?/m0/s1
InChIKeyAOMWHGJBYQZDOW-RJLKMLRBSA-N
MW539.63 g/mol
LogP-0.16
Rot. Bonds6

About (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

(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 (PubChem CID 171790091) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171790091
Molecular FormulaC28H37N5O6
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2(O)CC2)CC2CC23CC[C@@H](C(=O)N[C@@H]2CCOc4ccccc42)N3C1=O
InChIInChI=1S/C28H37N5O6/c1-16(29-2)23(34)31-20-15-32(26(37)28(38)10-11-28)14-17-13-27(17)9-7-21(33(27)25(20)36)24(35)30-19-8-12-39-22-6-4-3-5-18(19)22/h3-6,16-17,19-21,29,38H,7-15H2,1-2H3,(H,30,35)(H,31,34)/t16-,17?,19+,20-,21-,27?/m0/s1
InChIKeyAOMWHGJBYQZDOW-RJLKMLRBSA-N
XLogP-0.16
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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)-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
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88942501
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44514974
(7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide
CID 148994142
(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 66927485
(8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 87207548
(6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide
CID 138657090
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide
CID 146094021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2(O)CC2)CC2CC23CC[C@@H](C(=O)N[C@@H]2CCOc4ccccc42)N3C1=O.
What is the InChIKey of (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?
The InChIKey is AOMWHGJBYQZDOW-RJLKMLRBSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-16(29-2)23(34)31-20-15-32(26(37)28(38)10-11-28)14-17-13-27(17)9-7-21(33(27)25(20)36)24(35)30-19-8-12-39-22-6-4-3-5-18(19)22/h3-6,16-17,19-21,29,38H,7-15H2,1-2H3,(H,30,35)(H,31,34)/t16-,17?,19+,20-,21-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.63 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171790091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).