tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate

C31H49N5O6S — CID 59890522

About tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate

tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate (PubChem CID 59890522) has the molecular formula C31H49N5O6S and a molecular weight of 619.83 g/mol. Its IUPAC name is tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate
• PubChem CID: 59890522
• Molecular Formula: C31H49N5O6S
• Molecular Weight: 619.83 g/mol
• Exact Mass: 619.34
• IUPAC Name: tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate
• SMILES: CC(C)S(=O)(=O)N1CCC(C(=O)N[C@@H](C(=O)NC(CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C31H49N5O6S/c1-20(2)43(40,41)36-17-14-22(15-18-36)28(37)35-27(21(3)24-19-33-25-12-8-7-11-23(24)25)29(38)34-26(13-9-10-16-32)30(39)42-31(4,5)6/h7-8,11-12,19-22,26-27,33H,9-10,13-18,32H2,1-6H3,(H,34,38)(H,35,37)/t21-,26?,27+/m0/s1
• InChIKey: WNWXKXRXXZUWLW-HLDDYPLSSA-N
• XLogP: 3.16
• TPSA: 163.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.83
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate?

The IUPAC name of tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate (CID 59890522) is tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate.

What is the SMILES notation for tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate?

The canonical SMILES for tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate is CC(C)S(=O)(=O)N1CCC(C(=O)N[C@@H](C(=O)NC(CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1.

What is the InChIKey of tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate?

The InChIKey is WNWXKXRXXZUWLW-HLDDYPLSSA-N. The full InChI is InChI=1S/C31H49N5O6S/c1-20(2)43(40,41)36-17-14-22(15-18-36)28(37)35-27(21(3)24-19-33-25-12-8-7-11-23(24)25)29(38)34-26(13-9-10-16-32)30(39)42-31(4,5)6/h7-8,11-12,19-22,26-27,33H,9-10,13-18,32H2,1-6H3,(H,34,38)(H,35,37)/t21-,26?,27+/m0/s1.

What are the key properties of tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate?

tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate has a molecular weight of 619.83 g/mol, XLogP of 3.16, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[(1-propan-2-ylsulfonylpiperidine-4-carbonyl)amino]butanoyl]amino]hexanoate is sourced from PubChem (CID 59890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).