2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid

C30H42IN5O5S — CID 170758906

IUPAC2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid
SMILESCC1(I)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2C(=O)N2CCN(CC3CCCCCC3)C(CC(=O)O)C2)C1
InChIInChI=1S/C30H42IN5O5S/c1-29(31)11-22(29)26(39)36-17-30(18-36)16-35(28(41)24-12-32-19-42-24)15-23(30)27(40)34-9-8-33(21(14-34)10-25(37)38)13-20-6-4-2-3-5-7-20/h12,19-23H,2-11,13-18H2,1H3,(H,37,38)/t21?,22-,23+,29?/m1/s1
InChIKeyTWPBSERLIDJYMR-YQGRWEOASA-N
MW711.67 g/mol
LogP3.22
Rot. Bonds7

About 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid

2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid (PubChem CID 170758906) has the molecular formula C30H42IN5O5S and a molecular weight of 711.67 g/mol. Its IUPAC name is 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid
PubChem CID170758906
Molecular FormulaC30H42IN5O5S
Molecular Weight711.67 g/mol
Exact Mass711.20
IUPAC Name2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid
SMILESCC1(I)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2C(=O)N2CCN(CC3CCCCCC3)C(CC(=O)O)C2)C1
InChIInChI=1S/C30H42IN5O5S/c1-29(31)11-22(29)26(39)36-17-30(18-36)16-35(28(41)24-12-32-19-42-24)15-23(30)27(40)34-9-8-33(21(14-34)10-25(37)38)13-20-6-4-2-3-5-7-20/h12,19-23H,2-11,13-18H2,1H3,(H,37,38)/t21?,22-,23+,29?/m1/s1
InChIKeyTWPBSERLIDJYMR-YQGRWEOASA-N
XLogP3.22
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid (CID 170758906) is 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid is CC1(I)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2C(=O)N2CCN(CC3CCCCCC3)C(CC(=O)O)C2)C1.
What is the InChIKey of 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid?
The InChIKey is TWPBSERLIDJYMR-YQGRWEOASA-N. The full InChI is InChI=1S/C30H42IN5O5S/c1-29(31)11-22(29)26(39)36-17-30(18-36)16-35(28(41)24-12-32-19-42-24)15-23(30)27(40)34-9-8-33(21(14-34)10-25(37)38)13-20-6-4-2-3-5-7-20/h12,19-23H,2-11,13-18H2,1H3,(H,37,38)/t21?,22-,23+,29?/m1/s1.
What are the key properties of 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid?
2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid has a molecular weight of 711.67 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cycloheptylmethyl)-4-[(5S)-2-[(1R)-2-iodo-2-methylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 170758906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).