(5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C42H74N8O4 — CID 143787559

IUPAC(5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILES[H]/N=C(\C(=O)NC(C)C)[C@H](CCC)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(/N=C(\N)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1
InChIInChI=1S/C42H74N8O4/c1-14-18-27(30(43)35(52)45-25(2)3)46-34(51)29-23-42(40(12,13)41(42)20-17-21-41)24-50(29)37(54)32(39(9,10)11)48-36(53)31(38(6,7)8)47-33(44)28-19-15-16-22-49(28)26(4)5/h25-29,31-32,43H,14-24H2,1-13H3,(H2,44,47)(H,45,52)(H,46,51)(H,48,53)/b43-30-/t27-,28-,29-,31?,32+,42+/m0/s1
InChIKeyUGWGXLKEUBNDCA-DHTFVHCKSA-N
MW755.11 g/mol
LogP5.18
Rot. Bonds13

About (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 143787559) has the molecular formula C42H74N8O4 and a molecular weight of 755.11 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name(5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID143787559
Molecular FormulaC42H74N8O4
Molecular Weight755.11 g/mol
Exact Mass754.58
IUPAC Name(5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILES[H]/N=C(\C(=O)NC(C)C)[C@H](CCC)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(/N=C(\N)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1
InChIInChI=1S/C42H74N8O4/c1-14-18-27(30(43)35(52)45-25(2)3)46-34(51)29-23-42(40(12,13)41(42)20-17-21-41)24-50(29)37(54)32(39(9,10)11)48-36(53)31(38(6,7)8)47-33(44)28-19-15-16-22-49(28)26(4)5/h25-29,31-32,43H,14-24H2,1-13H3,(H2,44,47)(H,45,52)(H,46,51)(H,48,53)/b43-30-/t27-,28-,29-,31?,32+,42+/m0/s1
InChIKeyUGWGXLKEUBNDCA-DHTFVHCKSA-N
XLogP5.18
TPSA173.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.11
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide with MolForge

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Related Compounds

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 59533288
(5R,8S)-7-[(2S)-2-[[2-(aminomethylideneamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 143787530
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 25259423
(5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 25258501
(5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 25258040
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 25256899
7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 123194202
(5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 58509868
(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 25259882
7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 91125762
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 70262551
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 67299470

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 143787559) is (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.
What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is [H]/N=C(\C(=O)NC(C)C)[C@H](CCC)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(/N=C(\N)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1.
What is the InChIKey of (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is UGWGXLKEUBNDCA-DHTFVHCKSA-N. The full InChI is InChI=1S/C42H74N8O4/c1-14-18-27(30(43)35(52)45-25(2)3)46-34(51)29-23-42(40(12,13)41(42)20-17-21-41)24-50(29)37(54)32(39(9,10)11)48-36(53)31(38(6,7)8)47-33(44)28-19-15-16-22-49(28)26(4)5/h25-29,31-32,43H,14-24H2,1-13H3,(H2,44,47)(H,45,52)(H,46,51)(H,48,53)/b43-30-/t27-,28-,29-,31?,32+,42+/m0/s1.
What are the key properties of (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
(5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 755.11 g/mol, XLogP of 5.18, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-7-[(2S)-2-[[2-[[amino-[(2S)-1-propan-2-ylpiperidin-2-yl]methylidene]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-imino-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 143787559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).