2-[[(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]-methylamino]acetic acid

C28H52N6O12 — CID 73348490

IUPAC2-[[(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]-methylamino]acetic 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)N(C)CC(=O)O
InChIInChI=1S/C28H52N6O12/c1-14(2)10-17(32-26(44)21(15(3)4)33-27(45)24(42)23(41)22(40)18(36)13-35)25(43)30-11-19(37)31-16(8-6-7-9-29)28(46)34(5)12-20(38)39/h14-18,21-24,35-36,40-42H,6-13,29H2,1-5H3,(H,30,43)(H,31,37)(H,32,44)(H,33,45)(H,38,39)/t16-,17-,18+,21-,22+,23-,24+/m0/s1
InChIKeyGHWRYOLNEFZJTR-PCNYKXEZSA-N
MW664.75 g/mol
LogP-4.63
Rot. Bonds22

About 2-[[(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]-methylamino]acetic acid

2-[[(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]-methylamino]acetic acid (PubChem CID 73348490) has the molecular formula C28H52N6O12 and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[[(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]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(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]-methylamino]acetic acid
PubChem CID73348490
Molecular FormulaC28H52N6O12
Molecular Weight664.75 g/mol
Exact Mass664.36
IUPAC Name2-[[(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]-methylamino]acetic 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)N(C)CC(=O)O
InChIInChI=1S/C28H52N6O12/c1-14(2)10-17(32-26(44)21(15(3)4)33-27(45)24(42)23(41)22(40)18(36)13-35)25(43)30-11-19(37)31-16(8-6-7-9-29)28(46)34(5)12-20(38)39/h14-18,21-24,35-36,40-42H,6-13,29H2,1-5H3,(H,30,43)(H,31,37)(H,32,44)(H,33,45)(H,38,39)/t16-,17-,18+,21-,22+,23-,24+/m0/s1
InChIKeyGHWRYOLNEFZJTR-PCNYKXEZSA-N
XLogP-4.63
TPSA301.18 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 5-4.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(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]-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(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]-methylamino]acetic acid?
The IUPAC name of 2-[[(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]-methylamino]acetic acid (CID 73348490) is 2-[[(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]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(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]-methylamino]acetic acid?
The canonical SMILES for 2-[[(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]-methylamino]acetic 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)N(C)CC(=O)O.
What is the InChIKey of 2-[[(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]-methylamino]acetic acid?
The InChIKey is GHWRYOLNEFZJTR-PCNYKXEZSA-N. The full InChI is InChI=1S/C28H52N6O12/c1-14(2)10-17(32-26(44)21(15(3)4)33-27(45)24(42)23(41)22(40)18(36)13-35)25(43)30-11-19(37)31-16(8-6-7-9-29)28(46)34(5)12-20(38)39/h14-18,21-24,35-36,40-42H,6-13,29H2,1-5H3,(H,30,43)(H,31,37)(H,32,44)(H,33,45)(H,38,39)/t16-,17-,18+,21-,22+,23-,24+/m0/s1.
What are the key properties of 2-[[(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]-methylamino]acetic acid?
2-[[(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]-methylamino]acetic acid has a molecular weight of 664.75 g/mol, XLogP of -4.63, 22 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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]-methylamino]acetic acid is sourced from PubChem (CID 73348490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).