2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 73124591) has the molecular formula C48H85N17O10 and a molecular weight of 1060.32 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name	2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID	73124591
Molecular Formula	C48H85N17O10
Molecular Weight	1060.32 g/mol
Exact Mass	1059.67
IUPAC Name	2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(=O)NC(CC(C)C)C(=O)O
InChI	InChI=1S/C48H85N17O10/c1-5-29(4)39(44(72)63-36(46(74)75)23-28(2)3)64-42(70)35(24-30-12-14-32(66)15-13-30)62-43(71)37-11-8-22-65(37)45(73)34(10-7-19-58-48(53)54)61-41(69)33(9-6-18-57-47(51)52)60-38(67)27-59-40(68)31(25-55-20-16-49)26-56-21-17-50/h12-15,28-29,31,33-37,39,55-56,66H,5-11,16-27,49-50H2,1-4H3,(H,59,68)(H,60,67)(H,61,69)(H,62,71)(H,63,72)(H,64,70)(H,74,75)(H4,51,52,57)(H4,53,54,58)
InChIKey	HMOSHXNVAPZVAT-UHFFFAOYSA-N
XLogP	-4.54
TPSA	457.34 Å²
H-Bond Donors	16
H-Bond Acceptors	15
Rotatable Bonds	36
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.32
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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'}

Analyze 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 73124591) is 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is HMOSHXNVAPZVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H85N17O10/c1-5-29(4)39(44(72)63-36(46(74)75)23-28(2)3)64-42(70)35(24-30-12-14-32(66)15-13-30)62-43(71)37-11-8-22-65(37)45(73)34(10-7-19-58-48(53)54)61-41(69)33(9-6-18-57-47(51)52)60-38(67)27-59-40(68)31(25-55-20-16-49)26-56-21-17-50/h12-15,28-29,31,33-37,39,55-56,66H,5-11,16-27,49-50H2,1-4H3,(H,59,68)(H,60,67)(H,61,69)(H,62,71)(H,63,72)(H,64,70)(H,74,75)(H4,51,52,57)(H4,53,54,58).

What are the key properties of 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

Where does this data come from?

All data for 2-[[2-[[2-[[1-[2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 73124591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).