(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C30H54N6O12 — CID 73353031

IUPAC(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H54N6O12/c1-15(2)12-18(34-27(44)22(16(3)4)35-28(45)25(42)24(41)23(40)20(38)14-37)26(43)32-13-21(39)33-17(8-5-6-10-31)29(46)36-11-7-9-19(36)30(47)48/h15-20,22-25,37-38,40-42H,5-14,31H2,1-4H3,(H,32,43)(H,33,39)(H,34,44)(H,35,45)(H,47,48)/t17-,18-,19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyZVASFNPAZIHJRO-GPFQFPKYSA-N
MW690.79 g/mol
LogP-4.10
Rot. Bonds21

About (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 73353031) has the molecular formula C30H54N6O12 and a molecular weight of 690.79 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID73353031
Molecular FormulaC30H54N6O12
Molecular Weight690.79 g/mol
Exact Mass690.38
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H54N6O12/c1-15(2)12-18(34-27(44)22(16(3)4)35-28(45)25(42)24(41)23(40)20(38)14-37)26(43)32-13-21(39)33-17(8-5-6-10-31)29(46)36-11-7-9-19(36)30(47)48/h15-20,22-25,37-38,40-42H,5-14,31H2,1-4H3,(H,32,43)(H,33,39)(H,34,44)(H,35,45)(H,47,48)/t17-,18-,19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyZVASFNPAZIHJRO-GPFQFPKYSA-N
XLogP-4.10
TPSA301.18 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 5-4.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 73353031) is (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZVASFNPAZIHJRO-GPFQFPKYSA-N. The full InChI is InChI=1S/C30H54N6O12/c1-15(2)12-18(34-27(44)22(16(3)4)35-28(45)25(42)24(41)23(40)20(38)14-37)26(43)32-13-21(39)33-17(8-5-6-10-31)29(46)36-11-7-9-19(36)30(47)48/h15-20,22-25,37-38,40-42H,5-14,31H2,1-4H3,(H,32,43)(H,33,39)(H,34,44)(H,35,45)(H,47,48)/t17-,18-,19-,20+,22-,23+,24-,25+/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 690.79 g/mol, XLogP of -4.10, 21 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 73353031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).