ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C32H58N4O10S — CID 171651022

About ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 171651022) has the molecular formula C32H58N4O10S and a molecular weight of 690.90 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 171651022
• Molecular Formula: C32H58N4O10S
• Molecular Weight: 690.90 g/mol
• Exact Mass: 690.39
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](CS)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H58N4O10S/c1-29(2,3)43-23(37)17-16-21(26(40)45-31(7,8)9)35-27(41)34-20(25(39)44-30(4,5)6)15-13-14-18-33-24(38)22(19-47)36-28(42)46-32(10,11)12/h20-22,47H,13-19H2,1-12H3,(H,33,38)(H,36,42)(H2,34,35,41)/t20-,21-,22-/m0/s1
• InChIKey: TYQKDJBOGRVVJL-FKBYEOEOSA-N
• XLogP: 3.94
• TPSA: 187.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.90
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 171651022) is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](CS)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is TYQKDJBOGRVVJL-FKBYEOEOSA-N. The full InChI is InChI=1S/C32H58N4O10S/c1-29(2,3)43-23(37)17-16-21(26(40)45-31(7,8)9)35-27(41)34-20(25(39)44-30(4,5)6)15-13-14-18-33-24(38)22(19-47)36-28(42)46-32(10,11)12/h20-22,47H,13-19H2,1-12H3,(H,33,38)(H,36,42)(H2,34,35,41)/t20-,21-,22-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 690.90 g/mol, XLogP of 3.94, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 171651022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).