N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C37H64N6O8 — CID 170966715

About N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 170966715) has the molecular formula C37H64N6O8 and a molecular weight of 720.95 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 170966715
• Molecular Formula: C37H64N6O8
• Molecular Weight: 720.95 g/mol
• Exact Mass: 720.48
• IUPAC Name: N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(C)(C)COCC(C)(C)OCC)C(C)C
• InChI: InChI=1S/C37H64N6O8/c1-9-11-12-15-30(45)43-31(25(3)4)34(48)41-28(14-13-20-39-35(38)49)33(47)42-29(21-26-16-18-27(44)19-17-26)32(46)40-22-36(5,6)23-50-24-37(7,8)51-10-2/h16-19,25,28-29,31,44H,9-15,20-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)(H,43,45)(H3,38,39,49)/t28-,29-,31-/m0/s1
• InChIKey: BNIMMTRBICNWIS-QMOZSOIISA-N
• XLogP: 3.05
• TPSA: 210.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.95
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 170966715) is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(C)(C)COCC(C)(C)OCC)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is BNIMMTRBICNWIS-QMOZSOIISA-N. The full InChI is InChI=1S/C37H64N6O8/c1-9-11-12-15-30(45)43-31(25(3)4)34(48)41-28(14-13-20-39-35(38)49)33(47)42-29(21-26-16-18-27(44)19-17-26)32(46)40-22-36(5,6)23-50-24-37(7,8)51-10-2/h16-19,25,28-29,31,44H,9-15,20-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)(H,43,45)(H3,38,39,49)/t28-,29-,31-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 720.95 g/mol, XLogP of 3.05, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[3-(2-ethoxy-2-methylpropoxy)-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 170966715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).