[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C31H42N2O6 — CID 18634494

IUPAC[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@H](C(NC(N)=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C31H42N2O6/c1-4-18(2)30(36)39-26-15-22(29(33-31(32)37)20-8-6-5-7-9-20)14-21-11-10-19(3)25(28(21)26)13-12-24-16-23(34)17-27(35)38-24/h5-11,14,18-19,22-26,28-29,34H,4,12-13,15-17H2,1-3H3,(H3,32,33,37)/t18?,19-,22-,23+,24+,25-,26-,28-,29?/m0/s1
InChIKeyAMSOFHQIKLQESF-NXCKJHBISA-N
MW538.69 g/mol
LogP4.59
Rot. Bonds9

About [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 18634494) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID18634494
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Name[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@H](C(NC(N)=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C31H42N2O6/c1-4-18(2)30(36)39-26-15-22(29(33-31(32)37)20-8-6-5-7-9-20)14-21-11-10-19(3)25(28(21)26)13-12-24-16-23(34)17-27(35)38-24/h5-11,14,18-19,22-26,28-29,34H,4,12-13,15-17H2,1-3H3,(H3,32,33,37)/t18?,19-,22-,23+,24+,25-,26-,28-,29?/m0/s1
InChIKeyAMSOFHQIKLQESF-NXCKJHBISA-N
XLogP4.59
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 18634494) is [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1C[C@@H](C(NC(N)=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is AMSOFHQIKLQESF-NXCKJHBISA-N. The full InChI is InChI=1S/C31H42N2O6/c1-4-18(2)30(36)39-26-15-22(29(33-31(32)37)20-8-6-5-7-9-20)14-21-11-10-19(3)25(28(21)26)13-12-24-16-23(34)17-27(35)38-24/h5-11,14,18-19,22-26,28-29,34H,4,12-13,15-17H2,1-3H3,(H3,32,33,37)/t18?,19-,22-,23+,24+,25-,26-,28-,29?/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 538.69 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 18634494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).