(2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide

C84H116N22O25S2 — CID 171345145

About (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide

(2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide (PubChem CID 171345145) has the molecular formula C84H116N22O25S2 and a molecular weight of 1898.11 g/mol. Its IUPAC name is (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide
• PubChem CID: 171345145
• Molecular Formula: C84H116N22O25S2
• Molecular Weight: 1898.11 g/mol
• Exact Mass: 1896.79
• IUPAC Name: (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)NC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)C(N)=O
• InChI: InChI=1S/C84H116N22O25S2/c85-74(118)57(15-9-25-92-84(86)87)97-65(109)44-127-33-32-126-31-28-91-77(121)58(100-79(123)60-35-50(39-94-60)96-81(125)62(99-67(111)46-129-54-12-5-2-6-13-54)37-52-41-106(104-102-52)30-27-90-76(120)48-18-22-56(23-19-48)133-83-73(117)71(115)69(113)64(43-108)131-83)14-7-8-24-88-78(122)59-34-49(38-93-59)95-80(124)61(98-66(110)45-128-53-10-3-1-4-11-53)36-51-40-105(103-101-51)29-26-89-75(119)47-16-20-55(21-17-47)132-82-72(116)70(114)68(112)63(42-107)130-82/h1-6,10-13,16-23,40-41,49-50,57-64,68-73,82-83,93-94,107-108,112-117H,7-9,14-15,24-39,42-46H2,(H2,85,118)(H,88,122)(H,89,119)(H,90,120)(H,91,121)(H,95,124)(H,96,125)(H,97,109)(H,98,110)(H,99,111)(H,100,123)(H4,86,87,92)/t49-,50-,57-,58-,59-,60-,61-,62-,63+,64+,68-,69-,70-,71-,72+,73+,82-,83-/m0/s1
• InChIKey: CCOYGDGUGLMADA-DZVZFZLASA-N
• XLogP: -7.73
• TPSA: 698.69 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 53
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.11
LogP ≤ 5	-7.73
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide (CID 171345145) is (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)NC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)C(N)=O.

What is the InChIKey of (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide?

The InChIKey is CCOYGDGUGLMADA-DZVZFZLASA-N. The full InChI is InChI=1S/C84H116N22O25S2/c85-74(118)57(15-9-25-92-84(86)87)97-65(109)44-127-33-32-126-31-28-91-77(121)58(100-79(123)60-35-50(39-94-60)96-81(125)62(99-67(111)46-129-54-12-5-2-6-13-54)37-52-41-106(104-102-52)30-27-90-76(120)48-18-22-56(23-19-48)133-83-73(117)71(115)69(113)64(43-108)131-83)14-7-8-24-88-78(122)59-34-49(38-93-59)95-80(124)61(98-66(110)45-128-53-10-3-1-4-11-53)36-51-40-105(103-101-51)29-26-89-75(119)47-16-20-55(21-17-47)132-82-72(116)70(114)68(112)63(42-107)130-82/h1-6,10-13,16-23,40-41,49-50,57-64,68-73,82-83,93-94,107-108,112-117H,7-9,14-15,24-39,42-46H2,(H2,85,118)(H,88,122)(H,89,119)(H,90,120)(H,91,121)(H,95,124)(H,96,125)(H,97,109)(H,98,110)(H,99,111)(H,100,123)(H4,86,87,92)/t49-,50-,57-,58-,59-,60-,61-,62-,63+,64+,68-,69-,70-,71-,72+,73+,82-,83-/m0/s1.

What are the key properties of (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide?

(2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 1898.11 g/mol, XLogP of -7.73, 53 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171345145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).