tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate

C40H63N5O10 — CID 100919517

About tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate

tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate (PubChem CID 100919517) has the molecular formula C40H63N5O10 and a molecular weight of 773.97 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate
• PubChem CID: 100919517
• Molecular Formula: C40H63N5O10
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.46
• IUPAC Name: tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate
• SMILES: C=CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)(C(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H63N5O10/c1-13-21-40(37(51)55-39(9,10)11,36(50)42-28(15-3)32(46)43-31(26(8)14-2)35(49)53-12)45-33(47)29(22-24(4)5)41-34(48)30(25(6)7)44-38(52)54-23-27-19-17-16-18-20-27/h13,16-20,24-26,28-31H,1,14-15,21-23H2,2-12H3,(H,41,48)(H,42,50)(H,43,46)(H,44,52)(H,45,47)/t26-,28-,29-,30-,31-,40?/m0/s1
• InChIKey: SMJQSPWNXTVBBT-KZMBDSQOSA-N
• XLogP: 3.84
• TPSA: 207.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate?

The IUPAC name of tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate (CID 100919517) is tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate?

The canonical SMILES for tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate is C=CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)(C(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate?

The InChIKey is SMJQSPWNXTVBBT-KZMBDSQOSA-N. The full InChI is InChI=1S/C40H63N5O10/c1-13-21-40(37(51)55-39(9,10)11,36(50)42-28(15-3)32(46)43-31(26(8)14-2)35(49)53-12)45-33(47)29(22-24(4)5)41-34(48)30(25(6)7)44-38(52)54-23-27-19-17-16-18-20-27/h13,16-20,24-26,28-31H,1,14-15,21-23H2,2-12H3,(H,41,48)(H,42,50)(H,43,46)(H,44,52)(H,45,47)/t26-,28-,29-,30-,31-,40?/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate?

tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate has a molecular weight of 773.97 g/mol, XLogP of 3.84, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 100919517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).