1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21126385) has the molecular formula C43H63N13O11 and a molecular weight of 938.06 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID	21126385
Molecular Formula	C43H63N13O11
Molecular Weight	938.06 g/mol
Exact Mass	937.48
IUPAC Name	1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES	CC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)CN)C(=O)NC(CCCN=C(N)N)C(N)=O
InChI	InChI=1S/C43H63N13O11/c1-24(2)36(42(67)52-28(37(45)62)10-6-16-48-43(46)47)55-34(60)22-49-38(63)29(19-26-12-14-27(58)15-13-26)53-40(65)30(18-25-8-4-3-5-9-25)51-33(59)21-50-39(64)31(23-57)54-41(66)32-11-7-17-56(32)35(61)20-44/h3-5,8-9,12-15,24,28-32,36,57-58H,6-7,10-11,16-23,44H2,1-2H3,(H2,45,62)(H,49,63)(H,50,64)(H,51,59)(H,52,67)(H,53,65)(H,54,66)(H,55,60)(H4,46,47,48)
InChIKey	QVHUTTNZGVKOKQ-UHFFFAOYSA-N
XLogP	-5.03
TPSA	397.98 Å²
H-Bond Donors	13
H-Bond Acceptors	13
Rotatable Bonds	26
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.06
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 21126385) is 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)CN)C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QVHUTTNZGVKOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N13O11/c1-24(2)36(42(67)52-28(37(45)62)10-6-16-48-43(46)47)55-34(60)22-49-38(63)29(19-26-12-14-27(58)15-13-26)53-40(65)30(18-25-8-4-3-5-9-25)51-33(59)21-50-39(64)31(23-57)54-41(66)32-11-7-17-56(32)35(61)20-44/h3-5,8-9,12-15,24,28-32,36,57-58H,6-7,10-11,16-23,44H2,1-2H3,(H2,45,62)(H,49,63)(H,50,64)(H,51,59)(H,52,67)(H,53,65)(H,54,66)(H,55,60)(H4,46,47,48).

What are the key properties of 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for 1-(2-aminoacetyl)-N-[1-[[2-[[1-[[1-[[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21126385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).