(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 86765264) has the molecular formula C105H158FN21O23SSi and a molecular weight of 2161.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID	86765264
Molecular Formula	C105H158FN21O23SSi
Molecular Weight	2161.69 g/mol
Exact Mass	2160.13
IUPAC Name	(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)CO/N=C/c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(C(=O)NC[C@H]3CCCN3CC=C)c2)C1=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI	InChI=1S/C105H158FN21O23SSi/c1-13-42-125-43-21-25-75(125)64-114-94(134)78-55-72(57-85(144-11)92(78)145-12)24-23-54-151-86-60-90(132)127(101(86)141)44-19-15-16-29-87(129)112-41-47-147-49-51-149-53-52-148-50-48-146-46-38-88(130)119-79(26-17-18-39-111-89(131)65-150-117-61-71-32-36-77(37-33-71)152(106,104(5,6)7)105(8,9)10)95(135)121-81(58-73-62-109-66-115-73)97(137)118-69(4)93(133)124-91(68(3)14-2)99(139)122-82(56-70-30-34-76(128)35-31-70)100(140)126-45-22-28-84(126)98(138)120-80(27-20-40-113-103(107)108)96(136)123-83(102(142)143)59-74-63-110-67-116-74/h13,30-37,55,57,61-63,66-69,75,79-84,86,91,128H,1,14-29,38-54,56,58-60,64-65H2,2-12H3,(H,109,115)(H,110,116)(H,111,131)(H,112,129)(H,114,134)(H,118,137)(H,119,130)(H,120,138)(H,121,135)(H,122,139)(H,123,136)(H,124,133)(H,142,143)(H4,107,108,113)/b117-61+/t68-,69-,75+,79-,80-,81-,82-,83-,84-,86?,91-/m0/s1
InChIKey	QBTAVCGTIKQKLJ-PMDWYPHDSA-N
XLogP	4.75
TPSA	605.69 Å²
H-Bond Donors	17
H-Bond Acceptors	28
Rotatable Bonds	70
Heavy Atoms	152
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 86765264) is (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)CO/N=C/c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(C(=O)NC[C@H]3CCCN3CC=C)c2)C1=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is QBTAVCGTIKQKLJ-PMDWYPHDSA-N. The full InChI is InChI=1S/C105H158FN21O23SSi/c1-13-42-125-43-21-25-75(125)64-114-94(134)78-55-72(57-85(144-11)92(78)145-12)24-23-54-151-86-60-90(132)127(101(86)141)44-19-15-16-29-87(129)112-41-47-147-49-51-149-53-52-148-50-48-146-46-38-88(130)119-79(26-17-18-39-111-89(131)65-150-117-61-71-32-36-77(37-33-71)152(106,104(5,6)7)105(8,9)10)95(135)121-81(58-73-62-109-66-115-73)97(137)118-69(4)93(133)124-91(68(3)14-2)99(139)122-82(56-70-30-34-76(128)35-31-70)100(140)126-45-22-28-84(126)98(138)120-80(27-20-40-113-103(107)108)96(136)123-83(102(142)143)59-74-63-110-67-116-74/h13,30-37,55,57,61-63,66-69,75,79-84,86,91,128H,1,14-29,38-54,56,58-60,64-65H2,2-12H3,(H,109,115)(H,110,116)(H,111,131)(H,112,129)(H,114,134)(H,118,137)(H,119,130)(H,120,138)(H,121,135)(H,122,139)(H,123,136)(H,124,133)(H,142,143)(H4,107,108,113)/b117-61+/t68-,69-,75+,79-,80-,81-,82-,83-,84-,86?,91-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[2-[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxyacetyl]amino]-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 86765264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).