2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 20832688) has the molecular formula C64H100N18O14S and a molecular weight of 1377.68 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name	2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
PubChem CID	20832688
Molecular Formula	C64H100N18O14S
Molecular Weight	1377.68 g/mol
Exact Mass	1376.74
IUPAC Name	2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
SMILES	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O
InChI	InChI=1S/C64H100N18O14S/c1-8-35(4)50(80-56(89)46(32-40-22-24-41(83)25-23-40)77-52(85)36(5)72-55(88)45(78-53(86)42(65)33-97)31-39-16-10-9-11-17-39)59(92)73-37(6)51(84)76-44(19-13-27-71-64(68)69)60(93)81-28-14-21-49(81)58(91)79-47(30-34(2)3)61(94)82-29-15-20-48(82)57(90)75-43(18-12-26-70-63(66)67)54(87)74-38(7)62(95)96/h9-11,16-17,22-25,34-38,42-50,83,97H,8,12-15,18-21,26-33,65H2,1-7H3,(H,72,88)(H,73,92)(H,74,87)(H,75,90)(H,76,84)(H,77,85)(H,78,86)(H,79,91)(H,80,89)(H,95,96)(H4,66,67,70)(H4,68,69,71)
InChIKey	DSTJVDXEEUPYKF-UHFFFAOYSA-N
XLogP	-2.88
TPSA	514.87 Å²
H-Bond Donors	17
H-Bond Acceptors	17
Rotatable Bonds	38
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.68
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 20832688) is 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The InChIKey is DSTJVDXEEUPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100N18O14S/c1-8-35(4)50(80-56(89)46(32-40-22-24-41(83)25-23-40)77-52(85)36(5)72-55(88)45(78-53(86)42(65)33-97)31-39-16-10-9-11-17-39)59(92)73-37(6)51(84)76-44(19-13-27-71-64(68)69)60(93)81-28-14-21-49(81)58(91)79-47(30-34(2)3)61(94)82-29-15-20-48(82)57(90)75-43(18-12-26-70-63(66)67)54(87)74-38(7)62(95)96/h9-11,16-17,22-25,34-38,42-50,83,97H,8,12-15,18-21,26-33,65H2,1-7H3,(H,72,88)(H,73,92)(H,74,87)(H,75,90)(H,76,84)(H,77,85)(H,78,86)(H,79,91)(H,80,89)(H,95,96)(H4,66,67,70)(H4,68,69,71).

What are the key properties of 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

Where does this data come from?

All data for 2-[[2-[[1-[2-[[1-[2-[2-[[2-[[2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 20832688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).