(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C29H56N4O5 — CID 59094277

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(C)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C29H56N4O5/c1-13-20(6)27(23(38-12)17-24(34)33-16-14-15-22(33)21(7)37-11)32(10)29(36)25(18(2)3)30-28(35)26(19(4)5)31(8)9/h18-23,25-27H,13-17H2,1-12H3,(H,30,35)/t20?,21?,22-,23?,25-,26-,27?/m0/s1
InChIKeyKZVMMCSJOQTTTG-YESIUCNOSA-N
MW540.79 g/mol
LogP3.02
Rot. Bonds15

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 59094277) has the molecular formula C29H56N4O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID59094277
Molecular FormulaC29H56N4O5
Molecular Weight540.79 g/mol
Exact Mass540.43
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(C)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C29H56N4O5/c1-13-20(6)27(23(38-12)17-24(34)33-16-14-15-22(33)21(7)37-11)32(10)29(36)25(18(2)3)30-28(35)26(19(4)5)31(8)9/h18-23,25-27H,13-17H2,1-12H3,(H,30,35)/t20?,21?,22-,23?,25-,26-,27?/m0/s1
InChIKeyKZVMMCSJOQTTTG-YESIUCNOSA-N
XLogP3.02
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Related Compounds

(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 72201583
cyclo[D-N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-D-Pro-Sta]
CID 122177359
CID 76323414
CID 76323414
Desaetophenineaetokthonostatin
CID 168010308
Iso-isariin B
CID 52951056
H-Sta(3R,4S)-Pro-Ala-NH2
CID 10521264
cyclo[N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-D-Pro-Sta]
CID 122177356
cyclo[N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-Pro-Sta]
CID 122177357
cyclo[N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-D-Pro-Sta(3R,4R)]
CID 122177358
cyclo[N(Me)Leu-D-N(Me)Leu-Sta-N(Me)Leu-D-Pro-Sta]
CID 122177360
cyclo[N(Me)Leu-N(Me)Leu-Sta(3R,4R)-N(Me)Leu-D-Pro-Sta]
CID 122177361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 59094277) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(C)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is KZVMMCSJOQTTTG-YESIUCNOSA-N. The full InChI is InChI=1S/C29H56N4O5/c1-13-20(6)27(23(38-12)17-24(34)33-16-14-15-22(33)21(7)37-11)32(10)29(36)25(18(2)3)30-28(35)26(19(4)5)31(8)9/h18-23,25-27H,13-17H2,1-12H3,(H,30,35)/t20?,21?,22-,23?,25-,26-,27?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 540.79 g/mol, XLogP of 3.02, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 59094277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).