3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane

C38H63N5O8 — CID 157401941

About 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane

3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane (PubChem CID 157401941) has the molecular formula C38H63N5O8 and a molecular weight of 717.95 g/mol. Its IUPAC name is 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane
• PubChem CID: 157401941
• Molecular Formula: C38H63N5O8
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.47
• IUPAC Name: 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane
• SMILES: C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C(=O)O)c1)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C
• InChI: InChI=1S/C37H59N5O8.CH4/c1-7-14-27(39-36(48)32(23(6)8-2)42-33(45)25-17-13-18-26(20-25)37(49)50)34(46)40-28(19-24-15-11-10-12-16-24)29(43)21-30(44)41-31(22(4)5)35(47)38-9-3;/h13,17-18,20,22-24,27-29,31-32,43H,7-12,14-16,19,21H2,1-6H3,(H,38,47)(H,39,48)(H,40,46)(H,41,44)(H,42,45)(H,49,50);1H4/t23-,27-,28-,29-,31-,32-;/m0./s1
• InChIKey: BNGUYLCUHIJLPU-BARUBGGDSA-N
• XLogP: 3.93
• TPSA: 203.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane?

The IUPAC name of 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane (CID 157401941) is 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane.

What is the SMILES notation for 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane?

The canonical SMILES for 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane is C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C(=O)O)c1)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.

What is the InChIKey of 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane?

The InChIKey is BNGUYLCUHIJLPU-BARUBGGDSA-N. The full InChI is InChI=1S/C37H59N5O8.CH4/c1-7-14-27(39-36(48)32(23(6)8-2)42-33(45)25-17-13-18-26(20-25)37(49)50)34(46)40-28(19-24-15-11-10-12-16-24)29(43)21-30(44)41-31(22(4)5)35(47)38-9-3;/h13,17-18,20,22-24,27-29,31-32,43H,7-12,14-16,19,21H2,1-6H3,(H,38,47)(H,39,48)(H,40,46)(H,41,44)(H,42,45)(H,49,50);1H4/t23-,27-,28-,29-,31-,32-;/m0./s1.

What are the key properties of 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane?

3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane has a molecular weight of 717.95 g/mol, XLogP of 3.93, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane is sourced from PubChem (CID 157401941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).