(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide

C23H41N5O6 — CID 44590103

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C
InChIInChI=1S/C23H41N5O6/c1-13(2)11-18(22(33)25-17(12-29)9-10-19(31)28(7)8)26-23(34)20(14(3)4)27-21(32)15(5)24-16(6)30/h12-15,17-18,20H,9-11H2,1-8H3,(H,24,30)(H,25,33)(H,26,34)(H,27,32)/t15-,17-,18-,20-/m0/s1
InChIKeyNQNSFBBUJRVHEO-CAIZAGQASA-N
MW483.61 g/mol
LogP-0.27
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide (PubChem CID 44590103) has the molecular formula C23H41N5O6 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide
PubChem CID44590103
Molecular FormulaC23H41N5O6
Molecular Weight483.61 g/mol
Exact Mass483.31
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C
InChIInChI=1S/C23H41N5O6/c1-13(2)11-18(22(33)25-17(12-29)9-10-19(31)28(7)8)26-23(34)20(14(3)4)27-21(32)15(5)24-16(6)30/h12-15,17-18,20H,9-11H2,1-8H3,(H,24,30)(H,25,33)(H,26,34)(H,27,32)/t15-,17-,18-,20-/m0/s1
InChIKeyNQNSFBBUJRVHEO-CAIZAGQASA-N
XLogP-0.27
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide (CID 44590103) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The InChIKey is NQNSFBBUJRVHEO-CAIZAGQASA-N. The full InChI is InChI=1S/C23H41N5O6/c1-13(2)11-18(22(33)25-17(12-29)9-10-19(31)28(7)8)26-23(34)20(14(3)4)27-21(32)15(5)24-16(6)30/h12-15,17-18,20H,9-11H2,1-8H3,(H,24,30)(H,25,33)(H,26,34)(H,27,32)/t15-,17-,18-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide has a molecular weight of 483.61 g/mol, XLogP of -0.27, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 44590103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).