(6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid

C30H54N6O9 — CID 57224646

IUPAC(6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid
SMILES[2H]N[C@H](C)C(=O)NC(CCCC(N)(C(=O)O)C(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCCCCCCCCCC)C(=O)O)C(N)=O
InChIInChI=1S/C30H54N6O9/c1-4-5-6-7-8-9-10-11-12-15-24(38)34-20(3)27(41)36-22(28(42)43)16-17-23(37)30(33,29(44)45)18-13-14-21(25(32)39)35-26(40)19(2)31/h19-22H,4-18,31,33H2,1-3H3,(H2,32,39)(H,34,38)(H,35,40)(H,36,41)(H,42,43)(H,44,45)/t19-,20+,21?,22-,30?/m1/s1/i/hD
InChIKeyPHRLYLUUPBKKHN-ULLRYEBASA-N
MW643.80 g/mol
LogP0.60
Rot. Bonds27

About (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid

(6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid (PubChem CID 57224646) has the molecular formula C30H54N6O9 and a molecular weight of 643.80 g/mol. Its IUPAC name is (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid.

Molecular Properties

Compound Name(6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid
PubChem CID57224646
Molecular FormulaC30H54N6O9
Molecular Weight643.80 g/mol
Exact Mass643.40
IUPAC Name(6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid
SMILES[2H]N[C@H](C)C(=O)NC(CCCC(N)(C(=O)O)C(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCCCCCCCCCC)C(=O)O)C(N)=O
InChIInChI=1S/C30H54N6O9/c1-4-5-6-7-8-9-10-11-12-15-24(38)34-20(3)27(41)36-22(28(42)43)16-17-23(37)30(33,29(44)45)18-13-14-21(25(32)39)35-26(40)19(2)31/h19-22H,4-18,31,33H2,1-3H3,(H2,32,39)(H,34,38)(H,35,40)(H,36,41)(H,42,43)(H,44,45)/t19-,20+,21?,22-,30?/m1/s1/i/hD
InChIKeyPHRLYLUUPBKKHN-ULLRYEBASA-N
XLogP0.60
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 50.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid?
The IUPAC name of (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid (CID 57224646) is (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid.
What is the SMILES notation for (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid?
The canonical SMILES for (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid is [2H]N[C@H](C)C(=O)NC(CCCC(N)(C(=O)O)C(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCCCCCCCCCC)C(=O)O)C(N)=O.
What is the InChIKey of (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid?
The InChIKey is PHRLYLUUPBKKHN-ULLRYEBASA-N. The full InChI is InChI=1S/C30H54N6O9/c1-4-5-6-7-8-9-10-11-12-15-24(38)34-20(3)27(41)36-22(28(42)43)16-17-23(37)30(33,29(44)45)18-13-14-21(25(32)39)35-26(40)19(2)31/h19-22H,4-18,31,33H2,1-3H3,(H2,32,39)(H,34,38)(H,35,40)(H,36,41)(H,42,43)(H,44,45)/t19-,20+,21?,22-,30?/m1/s1/i/hD.
What are the key properties of (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid?
(6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid has a molecular weight of 643.80 g/mol, XLogP of 0.60, 27 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid is sourced from PubChem (CID 57224646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).