(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C27H40N4O9 — CID 71574219

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C27H40N4O9/c1-13(2)19(24(35)29-14(3)25(36)37)31-23(34)17(11-15-9-7-6-8-10-15)30-18(32)12-16(28)21-20(33)22-26(38-21)40-27(4,5)39-22/h6-10,13-14,16-17,19-22,26,33H,11-12,28H2,1-5H3,(H,29,35)(H,30,32)(H,31,34)(H,36,37)/t14-,16-,17-,19-,20-,21?,22+,26+/m0/s1
InChIKeyRFFSJQMMHIAROP-DYUKIEPUSA-N
MW564.64 g/mol
LogP-0.60
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 71574219) has the molecular formula C27H40N4O9 and a molecular weight of 564.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID71574219
Molecular FormulaC27H40N4O9
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C27H40N4O9/c1-13(2)19(24(35)29-14(3)25(36)37)31-23(34)17(11-15-9-7-6-8-10-15)30-18(32)12-16(28)21-20(33)22-26(38-21)40-27(4,5)39-22/h6-10,13-14,16-17,19-22,26,33H,11-12,28H2,1-5H3,(H,29,35)(H,30,32)(H,31,34)(H,36,37)/t14-,16-,17-,19-,20-,21?,22+,26+/m0/s1
InChIKeyRFFSJQMMHIAROP-DYUKIEPUSA-N
XLogP-0.60
TPSA198.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 71574219) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is RFFSJQMMHIAROP-DYUKIEPUSA-N. The full InChI is InChI=1S/C27H40N4O9/c1-13(2)19(24(35)29-14(3)25(36)37)31-23(34)17(11-15-9-7-6-8-10-15)30-18(32)12-16(28)21-20(33)22-26(38-21)40-27(4,5)39-22/h6-10,13-14,16-17,19-22,26,33H,11-12,28H2,1-5H3,(H,29,35)(H,30,32)(H,31,34)(H,36,37)/t14-,16-,17-,19-,20-,21?,22+,26+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 564.64 g/mol, XLogP of -0.60, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 71574219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).