(2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid

C27H41NO7 — CID 176696954

IUPAC(2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H](O)Oc1ccc(C(=O)N[C@H](C(=O)O)C(C)(C)O)cc1)CC[C@H]2C
InChIInChI=1S/C27H41NO7/c1-15-6-12-21(22-14-34-16(2)7-13-20(15)22)17(3)26(32)35-19-10-8-18(9-11-19)24(29)28-23(25(30)31)27(4,5)33/h8-11,15-17,20-23,26,32-33H,6-7,12-14H2,1-5H3,(H,28,29)(H,30,31)/t15-,16?,17-,20+,21+,22?,23-,26-/m1/s1
InChIKeyPDNMYNYSPVLQOI-FFZMYIJBSA-N
MW491.63 g/mol
LogP3.45
Rot. Bonds8

About (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid

(2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 176696954) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID176696954
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name(2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H](O)Oc1ccc(C(=O)N[C@H](C(=O)O)C(C)(C)O)cc1)CC[C@H]2C
InChIInChI=1S/C27H41NO7/c1-15-6-12-21(22-14-34-16(2)7-13-20(15)22)17(3)26(32)35-19-10-8-18(9-11-19)24(29)28-23(25(30)31)27(4,5)33/h8-11,15-17,20-23,26,32-33H,6-7,12-14H2,1-5H3,(H,28,29)(H,30,31)/t15-,16?,17-,20+,21+,22?,23-,26-/m1/s1
InChIKeyPDNMYNYSPVLQOI-FFZMYIJBSA-N
XLogP3.45
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate
CID 176697222
(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate
CID 176697191
4-[[(2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]methyl]-3-(2-fluoropropan-2-yl)benzoic acid
CID 176697357
lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane
CID 176697271
(2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid
CID 70079088
2-hydroxy-2-[4-[1-(oxolan-2-yloxy)ethoxy]phenyl]acetic acid
CID 67779992
(2R)-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propanoic acid
CID 144775137
2-[4-(cyclopropylcarbamoyl)phenoxy]propanoic acid
CID 82021009
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-phenoxybenzamide
CID 35273707
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(cyclopropylmethoxy)benzamide
CID 94811395
N-(2-cyclopropyl-2-hydroxypropyl)-4-propan-2-yloxybenzamide
CID 90499285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 176696954) is (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid is CC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H](O)Oc1ccc(C(=O)N[C@H](C(=O)O)C(C)(C)O)cc1)CC[C@H]2C.
What is the InChIKey of (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is PDNMYNYSPVLQOI-FFZMYIJBSA-N. The full InChI is InChI=1S/C27H41NO7/c1-15-6-12-21(22-14-34-16(2)7-13-20(15)22)17(3)26(32)35-19-10-8-18(9-11-19)24(29)28-23(25(30)31)27(4,5)33/h8-11,15-17,20-23,26,32-33H,6-7,12-14H2,1-5H3,(H,28,29)(H,30,31)/t15-,16?,17-,20+,21+,22?,23-,26-/m1/s1.
What are the key properties of (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
(2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 491.63 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-hydroxypropoxy]benzoyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 176696954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).