propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate

C34H55N11O11 — CID 171550220

About propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 171550220) has the molecular formula C34H55N11O11 and a molecular weight of 793.88 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
• PubChem CID: 171550220
• Molecular Formula: C34H55N11O11
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.41
• IUPAC Name: propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
• SMILES: CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C34H55N11O11/c1-18(2)28(35)31(51)43-23(8-7-15-39-34(36)54)29(49)45-26(33(53)56-20(5)6)13-14-27(48)42-24(11-9-21(46)16-40-37)30(50)44-25(32(52)55-19(3)4)12-10-22(47)17-41-38/h16-20,23-26,28H,7-15,35H2,1-6H3,(H,42,48)(H,43,51)(H,44,50)(H,45,49)(H3,36,39,54)/t23-,24-,25-,26-,28-/m0/s1
• InChIKey: LCHWNFVYTVJMIS-MGAMHGSISA-N
• XLogP: -1.66
• TPSA: 357.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate (CID 171550220) is propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?

The InChIKey is LCHWNFVYTVJMIS-MGAMHGSISA-N. The full InChI is InChI=1S/C34H55N11O11/c1-18(2)28(35)31(51)43-23(8-7-15-39-34(36)54)29(49)45-26(33(53)56-20(5)6)13-14-27(48)42-24(11-9-21(46)16-40-37)30(50)44-25(32(52)55-19(3)4)12-10-22(47)17-41-38/h16-20,23-26,28H,7-15,35H2,1-6H3,(H,42,48)(H,43,51)(H,44,50)(H,45,49)(H3,36,39,54)/t23-,24-,25-,26-,28-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate?

propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 793.88 g/mol, XLogP of -1.66, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 171550220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).