1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C24H41N9O8S — CID 166677537

IUPAC1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C(N)SCC(NC(=O)CNC(=O)C(NC(=O)CN)C(C)CC)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(N)=O
InChIInChI=1S/C24H41N9O8S/c1-4-11(2)20(32-18(36)7-25)23(40)29-8-19(37)30-15(10-42-12(3)26)22(39)31-14(6-17(27)35)24(41)33-9-13(34)5-16(33)21(28)38/h11,13-16,20,34H,3-10,25-26H2,1-2H3,(H2,27,35)(H2,28,38)(H,29,40)(H,30,37)(H,31,39)(H,32,36)
InChIKeyGBBRDXALWFVEMG-UHFFFAOYSA-N
MW615.71 g/mol
LogP-4.95
Rot. Bonds17

About 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide

1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166677537) has the molecular formula C24H41N9O8S and a molecular weight of 615.71 g/mol. Its IUPAC name is 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID166677537
Molecular FormulaC24H41N9O8S
Molecular Weight615.71 g/mol
Exact Mass615.28
IUPAC Name1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C(N)SCC(NC(=O)CNC(=O)C(NC(=O)CN)C(C)CC)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(N)=O
InChIInChI=1S/C24H41N9O8S/c1-4-11(2)20(32-18(36)7-25)23(40)29-8-19(37)30-15(10-42-12(3)26)22(39)31-14(6-17(27)35)24(41)33-9-13(34)5-16(33)21(28)38/h11,13-16,20,34H,3-10,25-26H2,1-2H3,(H2,27,35)(H2,28,38)(H,29,40)(H,30,37)(H,31,39)(H,32,36)
InChIKeyGBBRDXALWFVEMG-UHFFFAOYSA-N
XLogP-4.95
TPSA295.16 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 5-4.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

[(2R,3S)-2-acetyloxy-4-[[(2S,4R)-1-[2-[[3-[1-[[(3Z,5E)-5-acetyloxyhepta-1,3,5-trien-2-yl]amino]ethenylsulfanyl]-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxy-3-methyl-5-oxopentyl] acetate
CID 174089688
[(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate
CID 130239794
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175771659
4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18487306
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 18488436
(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
CID 175709456
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18489641
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057
2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 163079207
(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91935040
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18485646
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18485720

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166677537) is 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide is C=C(N)SCC(NC(=O)CNC(=O)C(NC(=O)CN)C(C)CC)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(N)=O.
What is the InChIKey of 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is GBBRDXALWFVEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N9O8S/c1-4-11(2)20(32-18(36)7-25)23(40)29-8-19(37)30-15(10-42-12(3)26)22(39)31-14(6-17(27)35)24(41)33-9-13(34)5-16(33)21(28)38/h11,13-16,20,34H,3-10,25-26H2,1-2H3,(H2,27,35)(H2,28,38)(H,29,40)(H,30,37)(H,31,39)(H,32,36).
What are the key properties of 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 615.71 g/mol, XLogP of -4.95, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1-aminoethenylsulfanyl)propanoyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166677537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).