(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide

C17H32N4O4 — CID 70409776

IUPAC(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC(=O)CN1CCOCC1
InChIInChI=1S/C17H32N4O4/c1-5-12(4)15(20-16(23)14(18)11(2)3)17(24)19-13(22)10-21-6-8-25-9-7-21/h11-12,14-15H,5-10,18H2,1-4H3,(H,20,23)(H,19,22,24)/t12-,14-,15-/m0/s1
InChIKeyPIBVJKXINAXOMU-QEJZJMRPSA-N
MW356.47 g/mol
LogP-0.52
Rot. Bonds8

About (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide

(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide (PubChem CID 70409776) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide
PubChem CID70409776
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Name(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC(=O)CN1CCOCC1
InChIInChI=1S/C17H32N4O4/c1-5-12(4)15(20-16(23)14(18)11(2)3)17(24)19-13(22)10-21-6-8-25-9-7-21/h11-12,14-15H,5-10,18H2,1-4H3,(H,20,23)(H,19,22,24)/t12-,14-,15-/m0/s1
InChIKeyPIBVJKXINAXOMU-QEJZJMRPSA-N
XLogP-0.52
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide (CID 70409776) is (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC(=O)CN1CCOCC1.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide?
The InChIKey is PIBVJKXINAXOMU-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-5-12(4)15(20-16(23)14(18)11(2)3)17(24)19-13(22)10-21-6-8-25-9-7-21/h11-12,14-15H,5-10,18H2,1-4H3,(H,20,23)(H,19,22,24)/t12-,14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide?
(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide has a molecular weight of 356.47 g/mol, XLogP of -0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methyl-N-(2-morpholin-4-ylacetyl)pentanamide is sourced from PubChem (CID 70409776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).