(2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane

C88H164FN3O3 — CID 170603449

About (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane

(2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane (PubChem CID 170603449) has the molecular formula C88H164FN3O3 and a molecular weight of 1331.30 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane
• PubChem CID: 170603449
• Molecular Formula: C88H164FN3O3
• Molecular Weight: 1331.30 g/mol
• Exact Mass: 1330.28
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane
• SMILES: C=C(C)/C(=C\C1=CC(C)(C)CC1(C)C(=O)CCC[C@@H](C)NC[C@@H](C)CC)CC1CCC(C)CC1.CCC(=O)Cc1cc(CC2CCC(F)CC2)c(=O)[nH]c1C(C)(C)CC.CCC1CCC(CC)CC1.CCCCCC(C)C.CCCC[C@H](C)CC.CC[C@H](C)CN[C@H](C)CC
• InChI: InChI=1S/C32H55NO.C21H32FNO2.C10H20.C9H21N.2C8H18/c1-10-24(4)21-33-26(6)12-11-13-30(34)32(9)22-31(7,8)20-29(32)19-28(23(2)3)18-27-16-14-25(5)15-17-27;1-5-18(24)13-15-12-16(11-14-7-9-17(22)10-8-14)20(25)23-19(15)21(3,4)6-2;1-3-9-5-7-10(4-2)8-6-9;1-5-8(3)7-10-9(4)6-2;1-4-5-6-7-8(2)3;1-4-6-7-8(3)5-2/h19-20,24-27,33H,2,10-18,21-22H2,1,3-9H3;12,14,17H,5-11,13H2,1-4H3,(H,23,25);9-10H,3-8H2,1-2H3;8-10H,5-7H2,1-4H3;2*8H,4-7H2,1-3H3/b28-19-;;;;;/t24-,25?,26+,27?,32?;;;8-,9+;;8-/m0..0.1/s1
• InChIKey: IHFWYBKNVJTVGX-CQRPWGKDSA-N
• XLogP: 25.97
• TPSA: 91.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.30
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane (CID 170603449) is (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane is C=C(C)/C(=C\C1=CC(C)(C)CC1(C)C(=O)CCC[C@@H](C)NC[C@@H](C)CC)CC1CCC(C)CC1.CCC(=O)Cc1cc(CC2CCC(F)CC2)c(=O)[nH]c1C(C)(C)CC.CCC1CCC(CC)CC1.CCCCCC(C)C.CCCC[C@H](C)CC.CC[C@H](C)CN[C@H](C)CC.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane?

The InChIKey is IHFWYBKNVJTVGX-CQRPWGKDSA-N. The full InChI is InChI=1S/C32H55NO.C21H32FNO2.C10H20.C9H21N.2C8H18/c1-10-24(4)21-33-26(6)12-11-13-30(34)32(9)22-31(7,8)20-29(32)19-28(23(2)3)18-27-16-14-25(5)15-17-27;1-5-18(24)13-15-12-16(11-14-7-9-17(22)10-8-14)20(25)23-19(15)21(3,4)6-2;1-3-9-5-7-10(4-2)8-6-9;1-5-8(3)7-10-9(4)6-2;1-4-5-6-7-8(2)3;1-4-6-7-8(3)5-2/h19-20,24-27,33H,2,10-18,21-22H2,1,3-9H3;12,14,17H,5-11,13H2,1-4H3,(H,23,25);9-10H,3-8H2,1-2H3;8-10H,5-7H2,1-4H3;2*8H,4-7H2,1-3H3/b28-19-;;;;;/t24-,25?,26+,27?,32?;;;8-,9+;;8-/m0..0.1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane?

(2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane has a molecular weight of 1331.30 g/mol, XLogP of 25.97, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane is sourced from PubChem (CID 170603449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).