methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

C38H64N6O8 — CID 122470269

About methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 122470269) has the molecular formula C38H64N6O8 and a molecular weight of 732.96 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
• PubChem CID: 122470269
• Molecular Formula: C38H64N6O8
• Molecular Weight: 732.96 g/mol
• Exact Mass: 732.48
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
• SMILES: CCC(C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C38H64N6O8/c1-12-24(7)32(35(48)44-31(23(5)6)36(49)51-11)43-30(45)21-26(39)28(20-25-17-15-14-16-18-25)41-33(46)27(13-2)40-34(47)29(19-22(3)4)42-37(50)52-38(8,9)10/h14-18,22-24,26-29,31-32H,12-13,19-21,39H2,1-11H3,(H,40,47)(H,41,46)(H,42,50)(H,43,45)(H,44,48)/t24?,26-,27-,28-,29-,31-,32-/m0/s1
• InChIKey: OZWVDVFICMDPQD-AXSBWMTRSA-N
• XLogP: 3.11
• TPSA: 207.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.96
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 122470269) is methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is CCC(C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The InChIKey is OZWVDVFICMDPQD-AXSBWMTRSA-N. The full InChI is InChI=1S/C38H64N6O8/c1-12-24(7)32(35(48)44-31(23(5)6)36(49)51-11)43-30(45)21-26(39)28(20-25-17-15-14-16-18-25)41-33(46)27(13-2)40-34(47)29(19-22(3)4)42-37(50)52-38(8,9)10/h14-18,22-24,26-29,31-32H,12-13,19-21,39H2,1-11H3,(H,40,47)(H,41,46)(H,42,50)(H,43,45)(H,44,48)/t24?,26-,27-,28-,29-,31-,32-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 732.96 g/mol, XLogP of 3.11, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 122470269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).