2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid

C38H53F2N9O11S — CID 163898657

About 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 163898657) has the molecular formula C38H53F2N9O11S and a molecular weight of 881.96 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 163898657
• Molecular Formula: C38H53F2N9O11S
• Molecular Weight: 881.96 g/mol
• Exact Mass: 881.36
• IUPAC Name: 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccnc(CNC(=O)CCC(=O)CCCCCCCCC(=O)NCC(N)C(=O)NC(COC=O)C(=O)NC(CS)C(=O)O)c1
• InChI: InChI=1S/C38H53F2N9O11S/c1-23(36(57)49-21-38(39,40)16-30(49)42-2)46-33(54)24-13-14-43-25(15-24)17-44-32(53)12-11-26(51)9-7-5-3-4-6-8-10-31(52)45-18-27(41)34(55)47-28(19-60-22-50)35(56)48-29(20-61)37(58)59/h13-15,22-23,27-30,61H,3-12,16-21,41H2,1H3,(H,44,53)(H,45,52)(H,46,54)(H,47,55)(H,48,56)(H,58,59)/t23-,27?,28?,29?,30-/m0/s1
• InChIKey: PLZUFYLTMFDGPJ-YLFDVIQYSA-N
• XLogP: -0.00
• TPSA: 289.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.96
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 163898657) is 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid is [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccnc(CNC(=O)CCC(=O)CCCCCCCCC(=O)NCC(N)C(=O)NC(COC=O)C(=O)NC(CS)C(=O)O)c1.

What is the InChIKey of 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is PLZUFYLTMFDGPJ-YLFDVIQYSA-N. The full InChI is InChI=1S/C38H53F2N9O11S/c1-23(36(57)49-21-38(39,40)16-30(49)42-2)46-33(54)24-13-14-43-25(15-24)17-44-32(53)12-11-26(51)9-7-5-3-4-6-8-10-31(52)45-18-27(41)34(55)47-28(19-60-22-50)35(56)48-29(20-61)37(58)59/h13-15,22-23,27-30,61H,3-12,16-21,41H2,1H3,(H,44,53)(H,45,52)(H,46,54)(H,47,55)(H,48,56)(H,58,59)/t23-,27?,28?,29?,30-/m0/s1.

What are the key properties of 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 881.96 g/mol, XLogP of -0.00, 28 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-3-[[13-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-10,13-dioxotridecanoyl]amino]propanoyl]amino]-3-formyloxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 163898657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).