(2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide

C26H43N5O6 — CID 71004095

IUPAC(2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide
SMILESCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C26H43N5O6/c1-17(2)24(19(5)32)27-26(37)25(18(3)4)30(6)15-10-12-21(34)29-28-20(33)11-8-7-9-16-31-22(35)13-14-23(31)36/h13-14,17-18,24-25H,7-12,15-16H2,1-6H3,(H,27,37)(H,28,33)(H,29,34)/t24-,25-/m0/s1
InChIKeyUAXJWMSSARGGJB-DQEYMECFSA-N
MW521.66 g/mol
LogP1.09
Rot. Bonds16

About (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide

(2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide (PubChem CID 71004095) has the molecular formula C26H43N5O6 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide
PubChem CID71004095
Molecular FormulaC26H43N5O6
Molecular Weight521.66 g/mol
Exact Mass521.32
IUPAC Name(2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide
SMILESCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C26H43N5O6/c1-17(2)24(19(5)32)27-26(37)25(18(3)4)30(6)15-10-12-21(34)29-28-20(33)11-8-7-9-16-31-22(35)13-14-23(31)36/h13-14,17-18,24-25H,7-12,15-16H2,1-6H3,(H,27,37)(H,28,33)(H,29,34)/t24-,25-/m0/s1
InChIKeyUAXJWMSSARGGJB-DQEYMECFSA-N
XLogP1.09
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide with MolForge

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Related Compounds

2-(dimethylamino)-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]-4-methylpentanamide
CID 58571963
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[4-(5-methylhexylamino)-4-oxobutyl]hexanamide
CID 60117501
6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
CID 70810887
tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 71294466
N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 71294542
N'-[(2S)-2-aminobutanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide
CID 71294768
6-(2,5-dioxopyrrol-1-yl)-N-(2-methyl-4-oxopentan-3-yl)hexanamide
CID 77926957
(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide
CID 90059791
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide
CID 90435410
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]hexanamide
CID 117894844
(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide
CID 122414757
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 122491036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide?
The IUPAC name of (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide (CID 71004095) is (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide.
What is the SMILES notation for (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide?
The canonical SMILES for (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide is CC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide?
The InChIKey is UAXJWMSSARGGJB-DQEYMECFSA-N. The full InChI is InChI=1S/C26H43N5O6/c1-17(2)24(19(5)32)27-26(37)25(18(3)4)30(6)15-10-12-21(34)29-28-20(33)11-8-7-9-16-31-22(35)13-14-23(31)36/h13-14,17-18,24-25H,7-12,15-16H2,1-6H3,(H,27,37)(H,28,33)(H,29,34)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide?
(2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide has a molecular weight of 521.66 g/mol, XLogP of 1.09, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]butanamide is sourced from PubChem (CID 71004095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).