1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 163426683) has the molecular formula C61H88N16O10 and a molecular weight of 1205.48 g/mol. Its IUPAC name is 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID	163426683
Molecular Formula	C61H88N16O10
Molecular Weight	1205.48 g/mol
Exact Mass	1204.69
IUPAC Name	1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILES	C=C(NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=C)NC(CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(COC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(N)=O)C1CCC(=O)N1
InChI	InChI=1S/C61H88N16O10/c1-9-42(69-36(5)46(28-38-30-67-44-15-11-10-14-41(38)44)73-57(84)49(29-39-31-65-33-68-39)70-35(4)43-22-23-52(79)71-43)54(81)75-48(27-37-18-20-40(78)21-19-37)56(83)76-50(32-87-61(6,7)8)58(85)74-47(26-34(2)3)55(82)72-45(16-12-24-66-60(63)64)59(86)77-25-13-17-51(77)53(62)80/h10-11,14-15,18-21,30-31,33-34,42-43,45-51,67,69-70,78H,4-5,9,12-13,16-17,22-29,32H2,1-3,6-8H3,(H2,62,80)(H,65,68)(H,71,79)(H,72,82)(H,73,84)(H,74,85)(H,75,81)(H,76,83)(H4,63,64,66)
InChIKey	ANCWFKQMMSQEGO-UHFFFAOYSA-N
XLogP	1.07
TPSA	400.39 Å²
H-Bond Donors	14
H-Bond Acceptors	14
Rotatable Bonds	33
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.48
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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'}

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 163426683) is 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is C=C(NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=C)NC(CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(COC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(N)=O)C1CCC(=O)N1.

What is the InChIKey of 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ANCWFKQMMSQEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H88N16O10/c1-9-42(69-36(5)46(28-38-30-67-44-15-11-10-14-41(38)44)73-57(84)49(29-39-31-65-33-68-39)70-35(4)43-22-23-52(79)71-43)54(81)75-48(27-37-18-20-40(78)21-19-37)56(83)76-50(32-87-61(6,7)8)58(85)74-47(26-34(2)3)55(82)72-45(16-12-24-66-60(63)64)59(86)77-25-13-17-51(77)53(62)80/h10-11,14-15,18-21,30-31,33-34,42-43,45-51,67,69-70,78H,4-5,9,12-13,16-17,22-29,32H2,1-3,6-8H3,(H2,62,80)(H,65,68)(H,71,79)(H,72,82)(H,73,84)(H,74,85)(H,75,81)(H,76,83)(H4,63,64,66).

What are the key properties of 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for 1-[5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[2-[[3-[[3-(1H-imidazol-5-yl)-2-[1-(5-oxopyrrolidin-2-yl)ethenylamino]propanoyl]amino]-4-(1H-indol-3-yl)but-1-en-2-yl]amino]butanoylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163426683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).