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

C20H36N4O5 — CID 44590102

IUPAC(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide
SMILESCC(=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/C20H36N4O5/c1-12(2)10-16(23-20(29)18(13(3)4)21-14(5)26)19(28)22-15(11-25)8-9-17(27)24(6)7/h11-13,15-16,18H,8-10H2,1-7H3,(H,21,26)(H,22,28)(H,23,29)/t15-,16-,18-/m0/s1
InChIKeyNEBIMVSOVYDHCB-BQFCYCMXSA-N
MW412.53 g/mol
LogP0.23
Rot. Bonds12

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

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide (PubChem CID 44590102) has the molecular formula C20H36N4O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide
PubChem CID44590102
Molecular FormulaC20H36N4O5
Molecular Weight412.53 g/mol
Exact Mass412.27
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide
SMILESCC(=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/C20H36N4O5/c1-12(2)10-16(23-20(29)18(13(3)4)21-14(5)26)19(28)22-15(11-25)8-9-17(27)24(6)7/h11-13,15-16,18H,8-10H2,1-7H3,(H,21,26)(H,22,28)(H,23,29)/t15-,16-,18-/m0/s1
InChIKeyNEBIMVSOVYDHCB-BQFCYCMXSA-N
XLogP0.23
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide (CID 44590102) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide is CC(=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-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The InChIKey is NEBIMVSOVYDHCB-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H36N4O5/c1-12(2)10-16(23-20(29)18(13(3)4)21-14(5)26)19(28)22-15(11-25)8-9-17(27)24(6)7/h11-13,15-16,18H,8-10H2,1-7H3,(H,21,26)(H,22,28)(H,23,29)/t15-,16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide has a molecular weight of 412.53 g/mol, XLogP of 0.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 44590102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).