tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

C30H41N5O7S — CID 58746830

About tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 58746830) has the molecular formula C30H41N5O7S and a molecular weight of 615.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
• PubChem CID: 58746830
• Molecular Formula: C30H41N5O7S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.27
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H41N5O7S/c1-5-6-10-17-31-27(37)24(19-22-13-15-23(16-14-22)35-20-26(36)34-43(35,40)41)32-28(38)25(18-21-11-8-7-9-12-21)33-29(39)42-30(2,3)4/h7-9,11-16,24-25H,5-6,10,17-20H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)(H,34,36)/t24-,25-/m0/s1
• InChIKey: PCDVQEMWFXFTJY-DQEYMECFSA-N
• XLogP: 2.34
• TPSA: 163.01 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	615.75
LogP ≤ 5	2.34
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 N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 58746830) is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is CCCCCNC(=O)[C@H](Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?

The InChIKey is PCDVQEMWFXFTJY-DQEYMECFSA-N. The full InChI is InChI=1S/C30H41N5O7S/c1-5-6-10-17-31-27(37)24(19-22-13-15-23(16-14-22)35-20-26(36)34-43(35,40)41)32-28(38)25(18-21-11-8-7-9-12-21)33-29(39)42-30(2,3)4/h7-9,11-16,24-25H,5-6,10,17-20H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)(H,34,36)/t24-,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 615.75 g/mol, XLogP of 2.34, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58746830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).