(2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate

C28H47N3O15 — CID 123479850

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate
SMILESC[C@@H]1O[C@@H](OCCN(CCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCCCCC(=O)On2c(O)ccc2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H47N3O15/c1-15-21(36)23(38)25(40)27(44-15)42-12-10-30(11-13-43-28-26(41)24(39)22(37)16(2)45-28)14-17(32)29-9-5-3-4-6-20(35)46-31-18(33)7-8-19(31)34/h7-8,15-16,21-28,33-34,36-41H,3-6,9-14H2,1-2H3,(H,29,32)/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+/m0/s1
InChIKeyPCPGNTGADCDWAJ-SDLJPGJTSA-N
MW665.69 g/mol
LogP-3.48
Rot. Bonds17

About (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate (PubChem CID 123479850) has the molecular formula C28H47N3O15 and a molecular weight of 665.69 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate
PubChem CID123479850
Molecular FormulaC28H47N3O15
Molecular Weight665.69 g/mol
Exact Mass665.30
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate
SMILESC[C@@H]1O[C@@H](OCCN(CCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCCCCC(=O)On2c(O)ccc2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H47N3O15/c1-15-21(36)23(38)25(40)27(44-15)42-12-10-30(11-13-43-28-26(41)24(39)22(37)16(2)45-28)14-17(32)29-9-5-3-4-6-20(35)46-31-18(33)7-8-19(31)34/h7-8,15-16,21-28,33-34,36-41H,3-6,9-14H2,1-2H3,(H,29,32)/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+/m0/s1
InChIKeyPCPGNTGADCDWAJ-SDLJPGJTSA-N
XLogP-3.48
TPSA262.33 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 5-3.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate (CID 123479850) is (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate is C[C@@H]1O[C@@H](OCCN(CCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCCCCC(=O)On2c(O)ccc2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate?
The InChIKey is PCPGNTGADCDWAJ-SDLJPGJTSA-N. The full InChI is InChI=1S/C28H47N3O15/c1-15-21(36)23(38)25(40)27(44-15)42-12-10-30(11-13-43-28-26(41)24(39)22(37)16(2)45-28)14-17(32)29-9-5-3-4-6-20(35)46-31-18(33)7-8-19(31)34/h7-8,15-16,21-28,33-34,36-41H,3-6,9-14H2,1-2H3,(H,29,32)/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate has a molecular weight of 665.69 g/mol, XLogP of -3.48, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 123479850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).