(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10011040) has the molecular formula C40H65N11O12S and a molecular weight of 924.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID	10011040
Molecular Formula	C40H65N11O12S
Molecular Weight	924.09 g/mol
Exact Mass	923.45
IUPAC Name	(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES	CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O
InChI	InChI=1S/C40H65N11O12S/c1-21(2)17-28(38(61)51-15-6-8-30(51)36(59)47-26(39(62)63)7-5-14-44-40(42)43)48-35(58)27(18-23-9-11-24(54)12-10-23)46-31(55)19-45-34(57)29(20-52)49-37(60)32(22(3)53)50-33(56)25(41)13-16-64-4/h9-12,21-22,25-30,32,52-54H,5-8,13-20,41H2,1-4H3,(H,45,57)(H,46,55)(H,47,59)(H,48,58)(H,49,60)(H,50,56)(H,62,63)(H4,42,43,44)/t22-,25+,26+,27+,28+,29+,30+,32+/m1/s1
InChIKey	PBIIQUBXQZNRKJ-OQEUKWQMSA-N
XLogP	-3.90
TPSA	383.32 Å²
H-Bond Donors	13
H-Bond Acceptors	14
Rotatable Bonds	27
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.09
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	13
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 (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10011040) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is PBIIQUBXQZNRKJ-OQEUKWQMSA-N. The full InChI is InChI=1S/C40H65N11O12S/c1-21(2)17-28(38(61)51-15-6-8-30(51)36(59)47-26(39(62)63)7-5-14-44-40(42)43)48-35(58)27(18-23-9-11-24(54)12-10-23)46-31(55)19-45-34(57)29(20-52)49-37(60)32(22(3)53)50-33(56)25(41)13-16-64-4/h9-12,21-22,25-30,32,52-54H,5-8,13-20,41H2,1-4H3,(H,45,57)(H,46,55)(H,47,59)(H,48,58)(H,49,60)(H,50,56)(H,62,63)(H4,42,43,44)/t22-,25+,26+,27+,28+,29+,30+,32+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10011040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).