(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide

C26H45N7O7 — CID 58753190

IUPAC(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](C)CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C26H45N7O7/c1-13(2)9-16(30-23(37)15(5)11-20(27)34)24(38)31-17(12-21(28)35)25(39)32-18(10-14(3)4)26(40)33-8-6-7-19(33)22(29)36/h13-19H,6-12H2,1-5H3,(H2,27,34)(H2,28,35)(H2,29,36)(H,30,37)(H,31,38)(H,32,39)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyZUTPBFZRMKZOFT-VMXHOPILSA-N
MW567.69 g/mol
LogP-1.60
Rot. Bonds16

About (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide

(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide (PubChem CID 58753190) has the molecular formula C26H45N7O7 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide
PubChem CID58753190
Molecular FormulaC26H45N7O7
Molecular Weight567.69 g/mol
Exact Mass567.34
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](C)CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C26H45N7O7/c1-13(2)9-16(30-23(37)15(5)11-20(27)34)24(38)31-17(12-21(28)35)25(39)32-18(10-14(3)4)26(40)33-8-6-7-19(33)22(29)36/h13-19H,6-12H2,1-5H3,(H2,27,34)(H2,28,35)(H2,29,36)(H,30,37)(H,31,38)(H,32,39)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyZUTPBFZRMKZOFT-VMXHOPILSA-N
XLogP-1.60
TPSA236.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide (CID 58753190) is (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide is CC(C)C[C@H](NC(=O)[C@@H](C)CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide?
The InChIKey is ZUTPBFZRMKZOFT-VMXHOPILSA-N. The full InChI is InChI=1S/C26H45N7O7/c1-13(2)9-16(30-23(37)15(5)11-20(27)34)24(38)31-17(12-21(28)35)25(39)32-18(10-14(3)4)26(40)33-8-6-7-19(33)22(29)36/h13-19H,6-12H2,1-5H3,(H2,27,34)(H2,28,35)(H2,29,36)(H,30,37)(H,31,38)(H,32,39)/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide?
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide has a molecular weight of 567.69 g/mol, XLogP of -1.60, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide is sourced from PubChem (CID 58753190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).