[4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate

C29H47N5O8 — CID 175980046

IUPAC[4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate
SMILESCNC(CC(C)C)C(=O)NC(C(=O)N(C)C(C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)C(C)OC(C)=O
InChIInChI=1S/C29H47N5O8/c1-15(2)12-21(30-8)26(38)31-24(18(6)42-19(7)35)28(40)32(9)25(16(3)4)29(41)33-14-20(36)13-22(33)27(39)34-17(5)10-11-23(34)37/h10-11,15-18,20-22,24-25,30,36H,12-14H2,1-9H3,(H,31,38)/t17-,18?,20-,21?,22-,24?,25?/m0/s1
InChIKeyJFIWQVSYQRFMGF-CRFGYEKXSA-N
MW593.72 g/mol
LogP-0.18
Rot. Bonds12

About [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate

[4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate (PubChem CID 175980046) has the molecular formula C29H47N5O8 and a molecular weight of 593.72 g/mol. Its IUPAC name is [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate
PubChem CID175980046
Molecular FormulaC29H47N5O8
Molecular Weight593.72 g/mol
Exact Mass593.34
IUPAC Name[4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate
SMILESCNC(CC(C)C)C(=O)NC(C(=O)N(C)C(C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)C(C)OC(C)=O
InChIInChI=1S/C29H47N5O8/c1-15(2)12-21(30-8)26(38)31-24(18(6)42-19(7)35)28(40)32(9)25(16(3)4)29(41)33-14-20(36)13-22(33)27(39)34-17(5)10-11-23(34)37/h10-11,15-18,20-22,24-25,30,36H,12-14H2,1-9H3,(H,31,38)/t17-,18?,20-,21?,22-,24?,25?/m0/s1
InChIKeyJFIWQVSYQRFMGF-CRFGYEKXSA-N
XLogP-0.18
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate?
The IUPAC name of [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate (CID 175980046) is [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate?
The canonical SMILES for [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate is CNC(CC(C)C)C(=O)NC(C(=O)N(C)C(C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)C(C)OC(C)=O.
What is the InChIKey of [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate?
The InChIKey is JFIWQVSYQRFMGF-CRFGYEKXSA-N. The full InChI is InChI=1S/C29H47N5O8/c1-15(2)12-21(30-8)26(38)31-24(18(6)42-19(7)35)28(40)32(9)25(16(3)4)29(41)33-14-20(36)13-22(33)27(39)34-17(5)10-11-23(34)37/h10-11,15-18,20-22,24-25,30,36H,12-14H2,1-9H3,(H,31,38)/t17-,18?,20-,21?,22-,24?,25?/m0/s1.
What are the key properties of [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate?
[4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate has a molecular weight of 593.72 g/mol, XLogP of -0.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 175980046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).